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

C36H47N2O5S+ — CID 25122697

IUPAC5-[(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
SMILESCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(C)cc3C2(C)CCCCC(=O)O)C(C)(C)c2ccccc21
InChIInChI=1S/C36H46N2O5S/c1-6-37-30-17-11-10-16-28(30)35(3,4)32(37)18-8-7-9-19-33-36(5,23-13-12-20-34(39)40)29-26-27(2)21-22-31(29)38(33)24-14-15-25-44(41,42)43/h7-11,16-19,21-22,26H,6,12-15,20,23-25H2,1-5H3,(H-,39,40,41,42,43)/p+1
InChIKeyYHTXAKDIEDYHAM-UHFFFAOYSA-O
MW619.85 g/mol
LogP7.48
Rot. Bonds14

About 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

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 (PubChem CID 25122697) has the molecular formula C36H47N2O5S+ and a molecular weight of 619.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID25122697
Molecular FormulaC36H47N2O5S+
Molecular Weight619.85 g/mol
Exact Mass619.32
IUPAC Name5-[(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
SMILESCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(C)cc3C2(C)CCCCC(=O)O)C(C)(C)c2ccccc21
InChIInChI=1S/C36H46N2O5S/c1-6-37-30-17-11-10-16-28(30)35(3,4)32(37)18-8-7-9-19-33-36(5,23-13-12-20-34(39)40)29-26-27(2)21-22-31(29)38(33)24-14-15-25-44(41,42)43/h7-11,16-19,21-22,26H,6,12-15,20,23-25H2,1-5H3,(H-,39,40,41,42,43)/p+1
InChIKeyYHTXAKDIEDYHAM-UHFFFAOYSA-O
XLogP7.48
TPSA97.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.85
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
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
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
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
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-[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
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
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
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
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-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
CID 158067341
6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
CID 123503840

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(C)cc3C2(C)CCCCC(=O)O)C(C)(C)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is YHTXAKDIEDYHAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H46N2O5S/c1-6-37-30-17-11-10-16-28(30)35(3,4)32(37)18-8-7-9-19-33-36(5,23-13-12-20-34(39)40)29-26-27(2)21-22-31(29)38(33)24-14-15-25-44(41,42)43/h7-11,16-19,21-22,26H,6,12-15,20,23-25H2,1-5H3,(H-,39,40,41,42,43)/p+1.
What are the key properties of 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?
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 has a molecular weight of 619.85 g/mol, XLogP of 7.48, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25122697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).