3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid

C43H41N2O2+ — CID 76796653

About 3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid

3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid (PubChem CID 76796653) has the molecular formula C43H41N2O2+ and a molecular weight of 617.81 g/mol. Its IUPAC name is 3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
• PubChem CID: 76796653
• Molecular Formula: C43H41N2O2+
• Molecular Weight: 617.81 g/mol
• Exact Mass: 617.32
• IUPAC Name: 3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
• SMILES: CN1C(=CC=CC=CC2=[N+](CCC(=O)O)c3ccccc3C2(C)C)C(C)(Cc2ccccc2)c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C43H40N2O2/c1-42(2)35-23-15-16-24-36(35)45(28-27-39(46)47)37(42)25-9-6-10-26-38-43(3,29-30-17-7-5-8-18-30)40-33-21-13-11-19-31(33)32-20-12-14-22-34(32)41(40)44(38)4/h5-26H,27-29H2,1-4H3/p+1
• InChIKey: BIZVJKOZFZRREC-UHFFFAOYSA-O
• XLogP: 9.49
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.81
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid?

The IUPAC name of 3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid (CID 76796653) is 3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid?

The canonical SMILES for 3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid is CN1C(=CC=CC=CC2=[N+](CCC(=O)O)c3ccccc3C2(C)C)C(C)(Cc2ccccc2)c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid?

The InChIKey is BIZVJKOZFZRREC-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H40N2O2/c1-42(2)35-23-15-16-24-36(35)45(28-27-39(46)47)37(42)25-9-6-10-26-38-43(3,29-30-17-7-5-8-18-30)40-33-21-13-11-19-31(33)32-20-12-14-22-34(32)41(40)44(38)4/h5-26H,27-29H2,1-4H3/p+1.

What are the key properties of 3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid?

3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid has a molecular weight of 617.81 g/mol, XLogP of 9.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 76796653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).