[4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium

C39H47N2O11S2+ — CID 123168257

About [4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium

[4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium (PubChem CID 123168257) has the molecular formula C39H47N2O11S2+ and a molecular weight of 783.94 g/mol. Its IUPAC name is [4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium.

Molecular Properties

• Compound Name: [4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium
• PubChem CID: 123168257
• Molecular Formula: C39H47N2O11S2+
• Molecular Weight: 783.94 g/mol
• Exact Mass: 783.26
• IUPAC Name: [4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium
• SMILES: COCC[N+](CCOC)=c1ccc2c(C=C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)O)c(C)c(-c3ccccc3)oc-2c1
• InChI: InChI=1S/C39H46N2O11S2/c1-27-32(31-15-13-29(40(19-21-50-3)20-22-51-4)24-35(31)52-38(27)28-10-6-5-7-11-28)26-36-39(2,17-8-12-37(42)43)33-25-30(54(47,48)49)14-16-34(33)41(36)18-9-23-53(44,45)46/h5-7,10-11,13-16,24-26H,8-9,12,17-23H2,1-4H3,(H2-,42,43,44,45,46,47,48,49)/p+1
• InChIKey: ZLYJYHZLFJUGCI-UHFFFAOYSA-O
• XLogP: 5.32
• TPSA: 183.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.94
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium?

The IUPAC name of [4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium (CID 123168257) is [4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium.

What is the SMILES notation for [4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium?

The canonical SMILES for [4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium is COCC[N+](CCOC)=c1ccc2c(C=C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)O)c(C)c(-c3ccccc3)oc-2c1.

What is the InChIKey of [4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium?

The InChIKey is ZLYJYHZLFJUGCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H46N2O11S2/c1-27-32(31-15-13-29(40(19-21-50-3)20-22-51-4)24-35(31)52-38(27)28-10-6-5-7-11-28)26-36-39(2,17-8-12-37(42)43)33-25-30(54(47,48)49)14-16-34(33)41(36)18-9-23-53(44,45)46/h5-7,10-11,13-16,24-26H,8-9,12,17-23H2,1-4H3,(H2-,42,43,44,45,46,47,48,49)/p+1.

What are the key properties of [4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium?

[4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium has a molecular weight of 783.94 g/mol, XLogP of 5.32, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium is sourced from PubChem (CID 123168257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).