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

C39H45N2O8S2+ — CID 72655920

IUPAC6-[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
SMILESCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4cc(SOOO)ccc4c3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C39H44N2O8S2/c1-6-40-32-23-20-29(51(45,46)47)26-31(32)38(2,3)34(40)15-11-8-7-9-12-16-35-39(4,5)37-30-21-19-28(50-49-48-44)25-27(30)18-22-33(37)41(35)24-14-10-13-17-36(42)43/h7-9,11-12,15-16,18-23,25-26H,6,10,13-14,17,24H2,1-5H3,(H2-,42,43,44,45,46,47)/p+1
InChIKeyPNLZGCTYNWQWIJ-UHFFFAOYSA-O
MW733.93 g/mol
LogP8.91
Rot. Bonds15

About 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

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 (PubChem CID 72655920) has the molecular formula C39H45N2O8S2+ and a molecular weight of 733.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID72655920
Molecular FormulaC39H45N2O8S2+
Molecular Weight733.93 g/mol
Exact Mass733.26
IUPAC Name6-[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
SMILESCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4cc(SOOO)ccc4c3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C39H44N2O8S2/c1-6-40-32-23-20-29(51(45,46)47)26-31(32)38(2,3)34(40)15-11-8-7-9-12-16-35-39(4,5)37-30-21-19-28(50-49-48-44)25-27(30)18-22-33(37)41(35)24-14-10-13-17-36(42)43/h7-9,11-12,15-16,18-23,25-26H,6,10,13-14,17,24H2,1-5H3,(H2-,42,43,44,45,46,47)/p+1
InChIKeyPNLZGCTYNWQWIJ-UHFFFAOYSA-O
XLogP8.91
TPSA136.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.93
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[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 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
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
6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 100911103
(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
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031
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
4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate
CID 131698240
6-[2-[(1E,3E,5Z)-5-[3-ethyl-1,1-dimethyl-6-sulfo-8-(trihydroxy-λ4-sulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 155023836
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
2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid
CID 58769352
6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 129303807
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4cc(SOOO)ccc4c3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 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?
The InChIKey is PNLZGCTYNWQWIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H44N2O8S2/c1-6-40-32-23-20-29(51(45,46)47)26-31(32)38(2,3)34(40)15-11-8-7-9-12-16-35-39(4,5)37-30-21-19-28(50-49-48-44)25-27(30)18-22-33(37)41(35)24-14-10-13-17-36(42)43/h7-9,11-12,15-16,18-23,25-26H,6,10,13-14,17,24H2,1-5H3,(H2-,42,43,44,45,46,47)/p+1.
What are the key properties of 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?
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 has a molecular weight of 733.93 g/mol, XLogP of 8.91, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72655920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).