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 Charge	1
Atom Count	55
Chiral Atom Count	6
Bond Count	55
Aromatic Bond Count	0

2D diagram of 66V

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Chemical Component Summary
Name	1-(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
Formula	C₁₅ H₃₁ N₄ O₅
Molecular Weight	347.43
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(C(C(C(C(C1O)O)O)CO)NCCCCCCCC\N=[N+]=N)O
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1NCCCCCCCCN=[N+]=N
SMILES	OpenEye OEToolkits	2.0.4	C(CCCCN=[N+]=N)CCCNC1C(C(C(C(C1O)O)O)O)CO
Canonical SMILES	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1NCCCCCCCCN=[N+]=N
Canonical SMILES	OpenEye OEToolkits	2.0.4	C(CCCCN=[N+]=N)CCCN[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)CO
InChI	InChI	1.03	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
InChIKey	InChI	1.03	KPTZFIOZQLVZBJ-SAAWNECCSA-N

Related Resource References

Resource Name	Reference
PubChem	118988434

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