6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide

C32H39BrN2O2 — CID 118705405

IUPAC6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide
SMILESC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Br-]
InChIInChI=1S/C32H38N2O2.BrH/c1-31(2)24-16-11-13-18-26(24)33(5)28(31)20-8-6-9-21-29-32(3,4)25-17-12-14-19-27(25)34(29)23-15-7-10-22-30(35)36;/h6,8-9,11-14,16-21H,7,10,15,22-23H2,1-5H3;1H
InChIKeyRMXSAKBXQTUWHP-UHFFFAOYSA-N
MW563.58 g/mol
LogP4.14
Rot. Bonds9

About 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide

6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide (PubChem CID 118705405) has the molecular formula C32H39BrN2O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide.

Molecular Properties

Compound Name6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide
PubChem CID118705405
Molecular FormulaC32H39BrN2O2
Molecular Weight563.58 g/mol
Exact Mass562.22
IUPAC Name6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide
SMILESC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Br-]
InChIInChI=1S/C32H38N2O2.BrH/c1-31(2)24-16-11-13-18-26(24)33(5)28(31)20-8-6-9-21-29-32(3,4)25-17-12-14-19-27(25)34(29)23-15-7-10-22-30(35)36;/h6,8-9,11-14,16-21H,7,10,15,22-23H2,1-5H3;1H
InChIKeyRMXSAKBXQTUWHP-UHFFFAOYSA-N
XLogP4.14
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide?
The IUPAC name of 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide (CID 118705405) is 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide.
What is the SMILES notation for 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide?
The canonical SMILES for 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide is C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Br-].
What is the InChIKey of 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide?
The InChIKey is RMXSAKBXQTUWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O2.BrH/c1-31(2)24-16-11-13-18-26(24)33(5)28(31)20-8-6-9-21-29-32(3,4)25-17-12-14-19-27(25)34(29)23-15-7-10-22-30(35)36;/h6,8-9,11-14,16-21H,7,10,15,22-23H2,1-5H3;1H.
What are the key properties of 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide?
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide has a molecular weight of 563.58 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid bromide is sourced from PubChem (CID 118705405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).