[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium;methanol

C37H51N2O12S2+ — CID 144584056

About [4-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium;methanol

[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium;methanol (PubChem CID 144584056) has the molecular formula C37H51N2O12S2+ and a molecular weight of 779.95 g/mol. Its IUPAC name is [4-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium;methanol.

Molecular Properties

• Compound Name: [4-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium;methanol
• PubChem CID: 144584056
• Molecular Formula: C37H51N2O12S2+
• Molecular Weight: 779.95 g/mol
• Exact Mass: 779.29
• IUPAC Name: [4-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium;methanol
• SMILES: CO.COCC[N+](CCOC)=c1ccc2c(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)ccoc-2c1
• InChI: InChI=1S/C36H46N2O11S2.CH4O/c1-36(17-8-24-50(41,42)43)31-26-29(51(44,45)46)13-15-32(31)38(18-6-4-5-11-35(39)40)34(36)10-7-9-27-16-21-49-33-25-28(12-14-30(27)33)37(19-22-47-2)20-23-48-3;1-2/h7,9-10,12-16,21,25-26H,4-6,8,11,17-20,22-24H2,1-3H3,(H2-,39,40,41,42,43,44,45,46);2H,1H3/p+1
• InChIKey: KFLWDLBJVIEVBL-UHFFFAOYSA-O
• XLogP: 4.29
• TPSA: 204.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.95
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [4-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium;methanol?

The IUPAC name of [4-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium;methanol (CID 144584056) is [4-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium;methanol.

What is the SMILES notation for [4-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium;methanol?

The canonical SMILES for [4-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium;methanol is CO.COCC[N+](CCOC)=c1ccc2c(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)ccoc-2c1.

What is the InChIKey of [4-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium;methanol?

The InChIKey is KFLWDLBJVIEVBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H46N2O11S2.CH4O/c1-36(17-8-24-50(41,42)43)31-26-29(51(44,45)46)13-15-32(31)38(18-6-4-5-11-35(39)40)34(36)10-7-9-27-16-21-49-33-25-28(12-14-30(27)33)37(19-22-47-2)20-23-48-3;1-2/h7,9-10,12-16,21,25-26H,4-6,8,11,17-20,22-24H2,1-3H3,(H2-,39,40,41,42,43,44,45,46);2H,1H3/p+1.

What are the key properties of [4-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium;methanol?

[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium;methanol has a molecular weight of 779.95 g/mol, XLogP of 4.29, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium;methanol is sourced from PubChem (CID 144584056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).