5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid

C40H55N2O8S2+ — CID 25121255

IUPAC5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid
SMILESCc1ccc2c(c1)N(CCCCS(=O)(=O)O)/C(=C/C=C/C=C/C1=[N+](CCCCS(=O)(=O)O)c3c(C)cc(C)cc3C1(C)C)C2(C)CCCCC(=O)O
InChIInChI=1S/C40H54N2O8S2/c1-29-19-20-32-34(28-29)41(22-12-14-24-51(45,46)47)36(40(32,6)21-11-10-18-37(43)44)17-9-7-8-16-35-39(4,5)33-27-30(2)26-31(3)38(33)42(35)23-13-15-25-52(48,49)50/h7-9,16-17,19-20,26-28H,10-15,18,21-25H2,1-6H3,(H2-,43,44,45,46,47,48,49,50)/p+1
InChIKeyQDTNBXZQBRASRS-UHFFFAOYSA-O
MW756.02 g/mol
LogP7.74
Rot. Bonds18

About 5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid

5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid (PubChem CID 25121255) has the molecular formula C40H55N2O8S2+ and a molecular weight of 756.02 g/mol. Its IUPAC name is 5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid
PubChem CID25121255
Molecular FormulaC40H55N2O8S2+
Molecular Weight756.02 g/mol
Exact Mass755.34
IUPAC Name5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid
SMILESCc1ccc2c(c1)N(CCCCS(=O)(=O)O)/C(=C/C=C/C=C/C1=[N+](CCCCS(=O)(=O)O)c3c(C)cc(C)cc3C1(C)C)C2(C)CCCCC(=O)O
InChIInChI=1S/C40H54N2O8S2/c1-29-19-20-32-34(28-29)41(22-12-14-24-51(45,46)47)36(40(32,6)21-11-10-18-37(43)44)17-9-7-8-16-35-39(4,5)33-27-30(2)26-31(3)38(33)42(35)23-13-15-25-52(48,49)50/h7-9,16-17,19-20,26-28H,10-15,18,21-25H2,1-6H3,(H2-,43,44,45,46,47,48,49,50)/p+1
InChIKeyQDTNBXZQBRASRS-UHFFFAOYSA-O
XLogP7.74
TPSA152.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.02
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid
CID 25122701
5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,5-dimethyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid
CID 25122697
2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 160870460
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 11998913
6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223990
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
4-[2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butanoic acid
CID 54055848
6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide
CID 161197570
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
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
4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate
CID 172762435

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid?
The IUPAC name of 5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid (CID 25121255) is 5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid.
What is the SMILES notation for 5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid?
The canonical SMILES for 5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid is Cc1ccc2c(c1)N(CCCCS(=O)(=O)O)/C(=C/C=C/C=C/C1=[N+](CCCCS(=O)(=O)O)c3c(C)cc(C)cc3C1(C)C)C2(C)CCCCC(=O)O.
What is the InChIKey of 5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid?
The InChIKey is QDTNBXZQBRASRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H54N2O8S2/c1-29-19-20-32-34(28-29)41(22-12-14-24-51(45,46)47)36(40(32,6)21-11-10-18-37(43)44)17-9-7-8-16-35-39(4,5)33-27-30(2)26-31(3)38(33)42(35)23-13-15-25-52(48,49)50/h7-9,16-17,19-20,26-28H,10-15,18,21-25H2,1-6H3,(H2-,43,44,45,46,47,48,49,50)/p+1.
What are the key properties of 5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid?
5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid has a molecular weight of 756.02 g/mol, XLogP of 7.74, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid is sourced from PubChem (CID 25121255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).