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

C41H49N2O11S2+ — CID 123406956

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

[4-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium (PubChem CID 123406956) has the molecular formula C41H49N2O11S2+ and a molecular weight of 809.98 g/mol. Its IUPAC name is [4-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium.

Molecular Properties

• Compound Name: [4-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium
• PubChem CID: 123406956
• Molecular Formula: C41H49N2O11S2+
• Molecular Weight: 809.98 g/mol
• Exact Mass: 809.28
• IUPAC Name: [4-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium
• SMILES: COCC[N+](CCOC)=c1ccc2c(C=CC=C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)O)c(C)c(-c3ccccc3)oc-2c1
• InChI: InChI=1S/C41H48N2O11S2/c1-29-33(34-18-16-31(42(22-24-52-3)23-25-53-4)27-37(34)54-40(29)30-11-6-5-7-12-30)13-8-14-38-41(2,20-9-15-39(44)45)35-28-32(56(49,50)51)17-19-36(35)43(38)21-10-26-55(46,47)48/h5-8,11-14,16-19,27-28H,9-10,15,20-26H2,1-4H3,(H2-,44,45,46,47,48,49,50,51)/p+1
• InChIKey: JOEUVEVXSPDAOF-UHFFFAOYSA-O
• XLogP: 5.88
• TPSA: 183.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.98
LogP ≤ 5	5.88
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-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium?

The IUPAC name of [4-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium (CID 123406956) is [4-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium.

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

The canonical SMILES for [4-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium is COCC[N+](CCOC)=c1ccc2c(C=CC=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-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium?

The InChIKey is JOEUVEVXSPDAOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H48N2O11S2/c1-29-33(34-18-16-31(42(22-24-52-3)23-25-53-4)27-37(34)54-40(29)30-11-6-5-7-12-30)13-8-14-38-41(2,20-9-15-39(44)45)35-28-32(56(49,50)51)17-19-36(35)43(38)21-10-26-55(46,47)48/h5-8,11-14,16-19,27-28H,9-10,15,20-26H2,1-4H3,(H2-,44,45,46,47,48,49,50,51)/p+1.

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

[4-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium has a molecular weight of 809.98 g/mol, XLogP of 5.88, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium is sourced from PubChem (CID 123406956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).