ethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid

C40H57N4O5S2+ — CID 172626024

IUPACethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid
SMILESCC.CNC(CCCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\Nc3ccc(SO)cc3C2(C)C)C(C)(C)c2cc(SO)ccc21)C(=O)O
InChIInChI=1S/C38H50N4O5S2.C2H6/c1-37(2)28-24-26(48-46)18-20-30(28)41-33(37)15-8-6-9-16-34-38(3,4)29-25-27(49-47)19-21-32(29)42(34)23-13-7-10-17-35(43)40-22-12-11-14-31(39-5)36(44)45;1-2/h6,8-9,15-16,18-21,24-25,31,39H,7,10-14,17,22-23H2,1-5H3,(H4,40,43,44,45,46,47);1-2H3/p+1
InChIKeyBTCCOTIRGWFWFN-UHFFFAOYSA-O
MW738.05 g/mol
LogP9.14
Rot. Bonds18

About ethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid

ethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid (PubChem CID 172626024) has the molecular formula C40H57N4O5S2+ and a molecular weight of 738.05 g/mol. Its IUPAC name is ethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Nameethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid
PubChem CID172626024
Molecular FormulaC40H57N4O5S2+
Molecular Weight738.05 g/mol
Exact Mass737.38
IUPAC Nameethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid
SMILESCC.CNC(CCCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\Nc3ccc(SO)cc3C2(C)C)C(C)(C)c2cc(SO)ccc21)C(=O)O
InChIInChI=1S/C38H50N4O5S2.C2H6/c1-37(2)28-24-26(48-46)18-20-30(28)41-33(37)15-8-6-9-16-34-38(3,4)29-25-27(49-47)19-21-32(29)42(34)23-13-7-10-17-35(43)40-22-12-11-14-31(39-5)36(44)45;1-2/h6,8-9,15-16,18-21,24-25,31,39H,7,10-14,17,22-23H2,1-5H3,(H4,40,43,44,45,46,47);1-2H3/p+1
InChIKeyBTCCOTIRGWFWFN-UHFFFAOYSA-O
XLogP9.14
TPSA133.93 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.05
LogP ≤ 59.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze ethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid with MolForge

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Related Compounds

(2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 71505618
2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid
CID 76652552
2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid
CID 102463126
[(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate
CID 174112071
2-[(2E,4E)-5-[3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285027
4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide
CID 86299978
3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid
CID 76600485
(2E)-2-[(2E,4E)-5-[3-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate
CID 71505239
6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid
CID 59060427
(2S)-2-[[(1S)-5-[6-[(2E)-2-[(2E,4E)-5-[3-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 162474848
potassium (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]indole-5-sulfonate
CID 51346558
1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 142716239

Frequently Asked Questions

What is the IUPAC name of ethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid?
The IUPAC name of ethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid (CID 172626024) is ethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid.
What is the SMILES notation for ethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid?
The canonical SMILES for ethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid is CC.CNC(CCCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\Nc3ccc(SO)cc3C2(C)C)C(C)(C)c2cc(SO)ccc21)C(=O)O.
What is the InChIKey of ethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid?
The InChIKey is BTCCOTIRGWFWFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H50N4O5S2.C2H6/c1-37(2)28-24-26(48-46)18-20-30(28)41-33(37)15-8-6-9-16-34-38(3,4)29-25-27(49-47)19-21-32(29)42(34)23-13-7-10-17-35(43)40-22-12-11-14-31(39-5)36(44)45;1-2/h6,8-9,15-16,18-21,24-25,31,39H,7,10-14,17,22-23H2,1-5H3,(H4,40,43,44,45,46,47);1-2H3/p+1.
What are the key properties of ethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid?
ethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid has a molecular weight of 738.05 g/mol, XLogP of 9.14, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 172626024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).