[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium

C53H73N2O14S+ — CID 123252308

About [2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium

[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium (PubChem CID 123252308) has the molecular formula C53H73N2O14S+ and a molecular weight of 994.23 g/mol. Its IUPAC name is [2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium.

Molecular Properties

• Compound Name: [2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium
• PubChem CID: 123252308
• Molecular Formula: C53H73N2O14S+
• Molecular Weight: 994.23 g/mol
• Exact Mass: 993.48
• IUPAC Name: [2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium
• SMILES: COCCOCCOCCOCC[N+](CCOCCOCCOCCOC)=c1ccc2c(-c3ccccc3)c(C)c(C=CC=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1
• InChI: InChI=1S/C53H72N2O14S/c1-41-48(15-12-16-50-53(2,3)46-40-44(70(58,59)60)19-21-47(46)55(50)22-11-7-10-17-51(56)57)69-49-39-43(18-20-45(49)52(41)42-13-8-6-9-14-42)54(23-25-63-31-33-67-37-35-65-29-27-61-4)24-26-64-32-34-68-38-36-66-30-28-62-5/h6,8-9,12-16,18-21,39-40H,7,10-11,17,22-38H2,1-5H3,(H-,56,57,58,59,60)/p+1
• InChIKey: RRKVDJMXMQWNLG-UHFFFAOYSA-O
• XLogP: 7.11
• TPSA: 184.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.23
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium?

The IUPAC name of [2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium (CID 123252308) is [2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium.

What is the SMILES notation for [2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium?

The canonical SMILES for [2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium is COCCOCCOCCOCC[N+](CCOCCOCCOCCOC)=c1ccc2c(-c3ccccc3)c(C)c(C=CC=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1.

What is the InChIKey of [2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium?

The InChIKey is RRKVDJMXMQWNLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H72N2O14S/c1-41-48(15-12-16-50-53(2,3)46-40-44(70(58,59)60)19-21-47(46)55(50)22-11-7-10-17-51(56)57)69-49-39-43(18-20-45(49)52(41)42-13-8-6-9-14-42)54(23-25-63-31-33-67-37-35-65-29-27-61-4)24-26-64-32-34-68-38-36-66-30-28-62-5/h6,8-9,12-16,18-21,39-40H,7,10-11,17,22-38H2,1-5H3,(H-,56,57,58,59,60)/p+1.

What are the key properties of [2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium?

[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium has a molecular weight of 994.23 g/mol, XLogP of 7.11, 34 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium is sourced from PubChem (CID 123252308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).