6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid

C43H53F6N2O10S2+ — CID 11998800

IUPAC6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3cc(F)cc(F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C43H52F6N2O10S2/c1-42(20-10-14-24-62(56,57)58)31(50(22-12-4-8-18-33(52)53)30-27-28(44)26-29(45)35(30)42)16-6-3-7-17-32-43(2,21-11-15-25-63(59,60)61)36-37(46)38(47)39(48)40(49)41(36)51(32)23-13-5-9-19-34(54)55/h3,6-7,16-17,26-27H,4-5,8-15,18-25H2,1-2H3,(H3-,52,53,54,55,56,57,58,59,60,61)/p+1
InChIKeyAYBQVELUZUHWAR-UHFFFAOYSA-O
MW936.02 g/mol
LogP9.06
Rot. Bonds25

About 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid

6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid (PubChem CID 11998800) has the molecular formula C43H53F6N2O10S2+ and a molecular weight of 936.02 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
PubChem CID11998800
Molecular FormulaC43H53F6N2O10S2+
Molecular Weight936.02 g/mol
Exact Mass935.30
IUPAC Name6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3cc(F)cc(F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C43H52F6N2O10S2/c1-42(20-10-14-24-62(56,57)58)31(50(22-12-4-8-18-33(52)53)30-27-28(44)26-29(45)35(30)42)16-6-3-7-17-32-43(2,21-11-15-25-63(59,60)61)36-37(46)38(47)39(48)40(49)41(36)51(32)23-13-5-9-19-34(54)55/h3,6-7,16-17,26-27H,4-5,8-15,18-25H2,1-2H3,(H3-,52,53,54,55,56,57,58,59,60,61)/p+1
InChIKeyAYBQVELUZUHWAR-UHFFFAOYSA-O
XLogP9.06
TPSA189.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.02
LogP ≤ 59.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid (CID 11998800) is 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid is CC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3cc(F)cc(F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
The InChIKey is AYBQVELUZUHWAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H52F6N2O10S2/c1-42(20-10-14-24-62(56,57)58)31(50(22-12-4-8-18-33(52)53)30-27-28(44)26-29(45)35(30)42)16-6-3-7-17-32-43(2,21-11-15-25-63(59,60)61)36-37(46)38(47)39(48)40(49)41(36)51(32)23-13-5-9-19-34(54)55/h3,6-7,16-17,26-27H,4-5,8-15,18-25H2,1-2H3,(H3-,52,53,54,55,56,57,58,59,60,61)/p+1.
What are the key properties of 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid has a molecular weight of 936.02 g/mol, XLogP of 9.06, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,6-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid is sourced from PubChem (CID 11998800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).