6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

C35H43N2O11S3+ — CID 59439515

IUPAC6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCS(=O)(=O)O)c3ccc(SOOO)cc3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C35H42N2O11S3/c1-34(2)27-23-25(49-48-47-40)16-18-29(27)37(21-22-50(41,42)43)32(34)14-10-7-5-6-9-13-31-35(3,4)28-24-26(51(44,45)46)17-19-30(28)36(31)20-12-8-11-15-33(38)39/h5-7,9-10,13-14,16-19,23-24H,8,11-12,15,20-22H2,1-4H3,(H3-,38,39,40,41,42,43,44,45,46)/p+1
InChIKeyOMLKBOXAINSVMU-UHFFFAOYSA-O
MW763.93 g/mol
LogP6.62
Rot. Bonds17

About 6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 59439515) has the molecular formula C35H43N2O11S3+ and a molecular weight of 763.93 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
PubChem CID59439515
Molecular FormulaC35H43N2O11S3+
Molecular Weight763.93 g/mol
Exact Mass763.20
IUPAC Name6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCS(=O)(=O)O)c3ccc(SOOO)cc3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C35H42N2O11S3/c1-34(2)27-23-25(49-48-47-40)16-18-29(27)37(21-22-50(41,42)43)32(34)14-10-7-5-6-9-13-31-35(3,4)28-24-26(51(44,45)46)17-19-30(28)36(31)20-12-8-11-15-33(38)39/h5-7,9-10,13-14,16-19,23-24H,8,11-12,15,20-22H2,1-4H3,(H3-,38,39,40,41,42,43,44,45,46)/p+1
InChIKeyOMLKBOXAINSVMU-UHFFFAOYSA-O
XLogP6.62
TPSA190.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.93
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid with MolForge

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Related Compounds

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
2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 59098575
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 59080735
6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-1,1-dimethyl-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-3-yl]hexanoic acid
CID 72655920
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
(2Z)-2-[(2Z,4Z,6E)-4-chloro-7-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 59100601
6-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90699822
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 59080743
(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 59408367
disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 160977977

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (CID 59439515) is 6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCS(=O)(=O)O)c3ccc(SOOO)cc3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The InChIKey is OMLKBOXAINSVMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H42N2O11S3/c1-34(2)27-23-25(49-48-47-40)16-18-29(27)37(21-22-50(41,42)43)32(34)14-10-7-5-6-9-13-31-35(3,4)28-24-26(51(44,45)46)17-19-30(28)36(31)20-12-8-11-15-33(38)39/h5-7,9-10,13-14,16-19,23-24H,8,11-12,15,20-22H2,1-4H3,(H3-,38,39,40,41,42,43,44,45,46)/p+1.
What are the key properties of 6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 763.93 g/mol, XLogP of 6.62, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 59439515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).