disodium;(2E)-1-(5-carboxypentyl)-2-[(E)-3-[7-[ethyl(3-methylsulfonylpropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate

C39H53N3Na2O14S4+2 — CID 157064456

About disodium;(2E)-1-(5-carboxypentyl)-2-[(E)-3-[7-[ethyl(3-methylsulfonylpropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate

disodium;(2E)-1-(5-carboxypentyl)-2-[(E)-3-[7-[ethyl(3-methylsulfonylpropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate (PubChem CID 157064456) has the molecular formula C39H53N3Na2O14S4+2 and a molecular weight of 962.11 g/mol. Its IUPAC name is disodium;(2E)-1-(5-carboxypentyl)-2-[(E)-3-[7-[ethyl(3-methylsulfonylpropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: disodium;(2E)-1-(5-carboxypentyl)-2-[(E)-3-[7-[ethyl(3-methylsulfonylpropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate
• PubChem CID: 157064456
• Molecular Formula: C39H53N3Na2O14S4+2
• Molecular Weight: 962.11 g/mol
• Exact Mass: 961.22
• IUPAC Name: disodium;(2E)-1-(5-carboxypentyl)-2-[(E)-3-[7-[ethyl(3-methylsulfonylpropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate
• SMILES: CC/[N+](CCCS(C)(=O)=O)=c1/ccc2c(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)O)ccoc-2c1S(=O)(=O)NCCOC.[Na+].[Na+]
• InChI: InChI=1S/C39H53N3O14S4.2Na/c1-5-41(22-11-26-57(4,45)46)34-18-16-31-29(19-24-56-37(31)38(34)59(50,51)40-21-25-55-3)12-9-13-35-39(2,20-10-27-58(47,48)49)32-28-30(60(52,53)54)15-17-33(32)42(35)23-8-6-7-14-36(43)44;;/h9,12-13,15-19,24,28,40H,5-8,10-11,14,20-23,25-27H2,1-4H3,(H2-,43,44,47,48,49,52,53,54);;/q;2*+1
• InChIKey: UWMJGHLTPYTGML-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 257.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.11
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	3
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 disodium;(2E)-1-(5-carboxypentyl)-2-[(E)-3-[7-[ethyl(3-methylsulfonylpropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate?

The IUPAC name of disodium;(2E)-1-(5-carboxypentyl)-2-[(E)-3-[7-[ethyl(3-methylsulfonylpropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate (CID 157064456) is disodium;(2E)-1-(5-carboxypentyl)-2-[(E)-3-[7-[ethyl(3-methylsulfonylpropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate.

What is the SMILES notation for disodium;(2E)-1-(5-carboxypentyl)-2-[(E)-3-[7-[ethyl(3-methylsulfonylpropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate?

The canonical SMILES for disodium;(2E)-1-(5-carboxypentyl)-2-[(E)-3-[7-[ethyl(3-methylsulfonylpropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate is CC/[N+](CCCS(C)(=O)=O)=c1/ccc2c(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)O)ccoc-2c1S(=O)(=O)NCCOC.[Na+].[Na+].

What is the InChIKey of disodium;(2E)-1-(5-carboxypentyl)-2-[(E)-3-[7-[ethyl(3-methylsulfonylpropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate?

The InChIKey is UWMJGHLTPYTGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N3O14S4.2Na/c1-5-41(22-11-26-57(4,45)46)34-18-16-31-29(19-24-56-37(31)38(34)59(50,51)40-21-25-55-3)12-9-13-35-39(2,20-10-27-58(47,48)49)32-28-30(60(52,53)54)15-17-33(32)42(35)23-8-6-7-14-36(43)44;;/h9,12-13,15-19,24,28,40H,5-8,10-11,14,20-23,25-27H2,1-4H3,(H2-,43,44,47,48,49,52,53,54);;/q;2*+1.

What are the key properties of disodium;(2E)-1-(5-carboxypentyl)-2-[(E)-3-[7-[ethyl(3-methylsulfonylpropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate?

disodium;(2E)-1-(5-carboxypentyl)-2-[(E)-3-[7-[ethyl(3-methylsulfonylpropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate has a molecular weight of 962.11 g/mol, XLogP of -2.56, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2E)-1-(5-carboxypentyl)-2-[(E)-3-[7-[ethyl(3-methylsulfonylpropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate is sourced from PubChem (CID 157064456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).