3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid

C44H49N2O2+ — CID 72526393

About 3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid

3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid (PubChem CID 72526393) has the molecular formula C44H49N2O2+ and a molecular weight of 637.89 g/mol. Its IUPAC name is 3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
• PubChem CID: 72526393
• Molecular Formula: C44H49N2O2+
• Molecular Weight: 637.89 g/mol
• Exact Mass: 637.38
• IUPAC Name: 3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
• SMILES: C=CCC1(C)C(=CC=CC2=[N+](CCC(=O)O)c3ccc4ccccc4c3C2(C)C)N(CCCC2CCCC2)c2ccc3ccccc3c21
• InChI: InChI=1S/C44H48N2O2/c1-5-28-44(4)39(45(29-13-16-31-14-6-7-15-31)37-26-24-33-18-9-11-20-35(33)42(37)44)22-12-21-38-43(2,3)41-34-19-10-8-17-32(34)23-25-36(41)46(38)30-27-40(47)48/h5,8-12,17-26,31H,1,6-7,13-16,27-30H2,2-4H3/p+1
• InChIKey: QOHMFJZYCAGINR-UHFFFAOYSA-O
• XLogP: 10.61
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.89
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid?

The IUPAC name of 3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid (CID 72526393) is 3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid is C=CCC1(C)C(=CC=CC2=[N+](CCC(=O)O)c3ccc4ccccc4c3C2(C)C)N(CCCC2CCCC2)c2ccc3ccccc3c21.

What is the InChIKey of 3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid?

The InChIKey is QOHMFJZYCAGINR-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H48N2O2/c1-5-28-44(4)39(45(29-13-16-31-14-6-7-15-31)37-26-24-33-18-9-11-20-35(33)42(37)44)22-12-21-38-43(2,3)41-34-19-10-8-17-32(34)23-25-36(41)46(38)30-27-40(47)48/h5,8-12,17-26,31H,1,6-7,13-16,27-30H2,2-4H3/p+1.

What are the key properties of 3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid?

3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid has a molecular weight of 637.89 g/mol, XLogP of 10.61, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 72526393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).