4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid

C40H37N2O2+ — CID 59137802

IUPAC4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid
SMILESCN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccc(C(=O)O)cc2)c2c1ccc1ccccc21
InChIInChI=1S/C40H36N2O2/c1-39(2)34(41(4)32-23-21-27-11-6-8-13-30(27)36(32)39)15-10-16-35-40(3,25-26-17-19-29(20-18-26)38(43)44)37-31-14-9-7-12-28(31)22-24-33(37)42(35)5/h6-24H,25H2,1-5H3/p+1
InChIKeyKLDXEDPTJCSJPO-UHFFFAOYSA-O
MW577.75 g/mol
LogP8.79
Rot. Bonds5

About 4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid

4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid (PubChem CID 59137802) has the molecular formula C40H37N2O2+ and a molecular weight of 577.75 g/mol. Its IUPAC name is 4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid
PubChem CID59137802
Molecular FormulaC40H37N2O2+
Molecular Weight577.75 g/mol
Exact Mass577.28
IUPAC Name4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid
SMILESCN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccc(C(=O)O)cc2)c2c1ccc1ccccc21
InChIInChI=1S/C40H36N2O2/c1-39(2)34(41(4)32-23-21-27-11-6-8-13-30(27)36(32)39)15-10-16-35-40(3,25-26-17-19-29(20-18-26)38(43)44)37-31-14-9-7-12-28(31)22-24-33(37)42(35)5/h6-24H,25H2,1-5H3/p+1
InChIKeyKLDXEDPTJCSJPO-UHFFFAOYSA-O
XLogP8.79
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid 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 4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid (CID 59137802) is 4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid is CN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccc(C(=O)O)cc2)c2c1ccc1ccccc21.
What is the InChIKey of 4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid?
The InChIKey is KLDXEDPTJCSJPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H36N2O2/c1-39(2)34(41(4)32-23-21-27-11-6-8-13-30(27)36(32)39)15-10-16-35-40(3,25-26-17-19-29(20-18-26)38(43)44)37-31-14-9-7-12-28(31)22-24-33(37)42(35)5/h6-24H,25H2,1-5H3/p+1.
What are the key properties of 4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid?
4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid has a molecular weight of 577.75 g/mol, XLogP of 8.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 59137802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).