3-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

C46H44ClN2O4+ — CID 58471201

About 3-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

3-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (PubChem CID 58471201) has the molecular formula C46H44ClN2O4+ and a molecular weight of 724.32 g/mol. Its IUPAC name is 3-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
• PubChem CID: 58471201
• Molecular Formula: C46H44ClN2O4+
• Molecular Weight: 724.32 g/mol
• Exact Mass: 723.30
• IUPAC Name: 3-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
• SMILES: C/C(=C\C(Cl)=C\C=C1/N(CCOC=O)c2ccccc2C1(C)C)C1=[N+](CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)Cc1ccccc1
• InChI: InChI=1S/C46H43ClN2O4/c1-31(28-33(47)22-23-40-45(2,3)38-20-12-13-21-39(38)48(40)26-27-53-30-50)44-46(4,29-32-14-6-5-7-15-32)42-36-18-10-8-16-34(36)35-17-9-11-19-37(35)43(42)49(44)25-24-41(51)52/h5-23,28,30H,24-27,29H2,1-4H3/p+1
• InChIKey: XFZYXNOBWQNYTP-UHFFFAOYSA-O
• XLogP: 9.99
• TPSA: 69.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.32
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The IUPAC name of 3-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (CID 58471201) is 3-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.

What is the SMILES notation for 3-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The canonical SMILES for 3-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is C/C(=C\C(Cl)=C\C=C1/N(CCOC=O)c2ccccc2C1(C)C)C1=[N+](CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)Cc1ccccc1.

What is the InChIKey of 3-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The InChIKey is XFZYXNOBWQNYTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H43ClN2O4/c1-31(28-33(47)22-23-40-45(2,3)38-20-12-13-21-39(38)48(40)26-27-53-30-50)44-46(4,29-32-14-6-5-7-15-32)42-36-18-10-8-16-34(36)35-17-9-11-19-37(35)43(42)49(44)25-24-41(51)52/h5-23,28,30H,24-27,29H2,1-4H3/p+1.

What are the key properties of 3-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

3-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid has a molecular weight of 724.32 g/mol, XLogP of 9.99, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 58471201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).