KJT

diethyl-[6-[[2-[2-[2-[naphthalen-2-ylsulfonyl-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]amino]ethoxy]ethoxy]ethylamino]-oxidanyl-methyl]-7-oxidanylidene-1,3,4,4~{a},5,6,8,8~{a}-octahydronaphthalen-2-ylidene]azanium

Created: 2019-05-28
Last modified:  2020-01-22

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Chemical Details

Formal Charge1
Atom Count118
Chiral Atom Count1
Bond Count123
Aromatic Bond Count17
2D diagram of KJT
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Chemical Component Summary

Namediethyl-[6-[[2-[2-[2-[naphthalen-2-ylsulfonyl-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]amino]ethoxy]ethoxy]ethylamino]-oxidanyl-methyl]-7-oxidanylidene-1,3,4,4~{a},5,6,8,8~{a}-octahydronaphthalen-2-ylidene]azanium
Systematic Name (OpenEye OEToolkits)diethyl-[6-[[2-[2-[2-[naphthalen-2-ylsulfonyl-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]amino]ethoxy]ethoxy]ethylamino]-oxidanyl-methyl]-7-oxidanylidene-1,3,4,4~{a},5,6,8,8~{a}-octahydronaphthalen-2-ylidene]azanium
FormulaC44 H63 N4 O6 S
Molecular Weight776.059
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC[N+](CC)=C1CCC2CC(C(O)NCCOCCOCCN(C[CH]3CCCN(C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)C(=O)CC2C1
SMILESOpenEye OEToolkits2.0.7CC[N+](=C1CCC2CC(C(=O)CC2C1)C(NCCOCCOCCN(CC3CCCN(C3)Cc4ccccc4)S(=O)(=O)c5ccc6ccccc6c5)O)CC
Canonical SMILESCACTVS3.385 CC[N+](CC)=C1CCC2CC(C(O)NCCOCCOCCN(C[C@@H]3CCCN(C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)C(=O)CC2C1
Canonical SMILESOpenEye OEToolkits2.0.7 CC[N+](=C1CCC2CC(C(=O)CC2C1)C(NCCOCCOCCN(C[C@@H]3CCCN(C3)Cc4ccccc4)S(=O)(=O)c5ccc6ccccc6c5)O)CC
InChIInChI1.03 InChI=1S/C44H63N4O6S/c1-3-47(4-2)40-18-16-38-29-42(43(49)30-39(38)27-40)44(50)45-20-23-53-25-26-54-24-22-48(55(51,52)41-19-17-36-14-8-9-15-37(36)28-41)33-35-13-10-21-46(32-35)31-34-11-6-5-7-12-34/h5-9,11-12,14-15,17,19,28,35,38-39,42,44-45,50H,3-4,10,13,16,18,20-27,29-33H2,1-2H3/q+1/t35-,38?,39?,42?,44?/m1/s1
InChIKeyInChI1.03 NSZMSICZTXQEMY-KGDAMGMLSA-N

Related Resource References

Resource NameReference
PubChem 145946045