66V

1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium

Created:2016-02-09
Last modified:  2024-09-27

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Chemical Details

Formal Charge1
Atom Count55
Chiral Atom Count6
Bond Count55
Aromatic Bond Count0
2D diagram of 66V

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Chemical Component Summary

Name1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium
Systematic Name (OpenEye OEToolkits)azanylidene-[8-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]amino]octylimino]azanium
FormulaC15 H31 N4 O5
Molecular Weight347.43
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1(C(C(C(C(C1O)O)O)CO)NCCCCCCCC\N=[N+]=N)O
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1NCCCCCCCCN=[N+]=N
SMILESOpenEye OEToolkits2.0.4C(CCCCN=[N+]=N)CCCNC1C(C(C(C(C1O)O)O)O)CO
Canonical SMILESCACTVS3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1NCCCCCCCCN=[N+]=N
Canonical SMILESOpenEye OEToolkits2.0.4 C(CCCCN=[N+]=N)CCCN[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)CO
InChIInChI1.03 InChI=1S/C15H31N4O5/c16-19-18-8-6-4-2-1-3-5-7-17-11-10(9-20)12(21)14(23)15(24)13(11)22/h10-17,20-24H,1-9H2/q+1/t10-,11-,12+,13+,14-,15-/m0/s1
InChIKeyInChI1.03 KPTZFIOZQLVZBJ-SAAWNECCSA-N

Related Resource References

Resource NameReference
PubChem 118988434