6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid

C46H58N3O2+ — CID 167693363

IUPAC6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid
SMILESCCCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3cc4c(cc3C2(C)C)-c2ccccc2C4(C)C)C(C)(C)c2cc(N(C)C)ccc21
InChIInChI=1S/C46H57N3O2/c1-10-11-27-48-39-26-25-32(47(8)9)29-37(39)45(4,5)41(48)22-14-12-15-23-42-46(6,7)38-30-34-33-20-17-18-21-35(33)44(2,3)36(34)31-40(38)49(42)28-19-13-16-24-43(50)51/h12,14-15,17-18,20-23,25-26,29-31H,10-11,13,16,19,24,27-28H2,1-9H3/p+1
InChIKeyZWICDACFRZORDB-UHFFFAOYSA-O
MW684.99 g/mol
LogP10.67
Rot. Bonds13

About 6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid

6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid (PubChem CID 167693363) has the molecular formula C46H58N3O2+ and a molecular weight of 684.99 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid
PubChem CID167693363
Molecular FormulaC46H58N3O2+
Molecular Weight684.99 g/mol
Exact Mass684.45
IUPAC Name6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid
SMILESCCCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3cc4c(cc3C2(C)C)-c2ccccc2C4(C)C)C(C)(C)c2cc(N(C)C)ccc21
InChIInChI=1S/C46H57N3O2/c1-10-11-27-48-39-26-25-32(47(8)9)29-37(39)45(4,5)41(48)22-14-12-15-23-42-46(6,7)38-30-34-33-20-17-18-21-35(33)44(2,3)36(34)31-40(38)49(42)28-19-13-16-24-43(50)51/h12,14-15,17-18,20-23,25-26,29-31H,10-11,13,16,19,24,27-28H2,1-9H3/p+1
InChIKeyZWICDACFRZORDB-UHFFFAOYSA-O
XLogP10.67
TPSA46.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.99
LogP ≤ 510.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol
CID 164938757
6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 112758622
6-[2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 175153013
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
(2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 6060441
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-[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
(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide
CID 131637555
5-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]pentyl-triethylazanium
CID 163520039
6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid
CID 73226074

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid (CID 167693363) is 6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid is CCCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3cc4c(cc3C2(C)C)-c2ccccc2C4(C)C)C(C)(C)c2cc(N(C)C)ccc21.
What is the InChIKey of 6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid?
The InChIKey is ZWICDACFRZORDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H57N3O2/c1-10-11-27-48-39-26-25-32(47(8)9)29-37(39)45(4,5)41(48)22-14-12-15-23-42-46(6,7)38-30-34-33-20-17-18-21-35(33)44(2,3)36(34)31-40(38)49(42)28-19-13-16-24-43(50)51/h12,14-15,17-18,20-23,25-26,29-31H,10-11,13,16,19,24,27-28H2,1-9H3/p+1.
What are the key properties of 6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid?
6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid has a molecular weight of 684.99 g/mol, XLogP of 10.67, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(2E,4E)-5-[1-butyl-5-(dimethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]hexanoic acid is sourced from PubChem (CID 167693363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).