sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C38H49N4NaO8S2 — CID 157135400

About sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 157135400) has the molecular formula C38H49N4NaO8S2 and a molecular weight of 776.95 g/mol. Its IUPAC name is sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 157135400
• Molecular Formula: C38H49N4NaO8S2
• Molecular Weight: 776.95 g/mol
• Exact Mass: 776.29
• IUPAC Name: sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(C(=O)NCCC(=O)NC4CC4)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.[Na+]
• InChI: InChI=1S/C38H50N4O8S2.Na/c1-37(2)29-12-5-6-13-31(29)41(22-7-9-24-51(45,46)47)33(37)14-11-15-34-38(3,4)30-26-27(36(44)39-21-20-35(43)40-28-17-18-28)16-19-32(30)42(34)23-8-10-25-52(48,49)50;/h5-6,11-16,19,26,28H,7-10,17-18,20-25H2,1-4H3,(H3-,39,40,43,44,45,46,47,48,49,50);/q;+1/p-1
• InChIKey: JLOUOCKQJYDAGF-UHFFFAOYSA-M
• XLogP: 1.35
• TPSA: 178.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.95
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 157135400) is sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is CC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(C(=O)NCCC(=O)NC4CC4)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.[Na+].

What is the InChIKey of sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is JLOUOCKQJYDAGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H50N4O8S2.Na/c1-37(2)29-12-5-6-13-31(29)41(22-7-9-24-51(45,46)47)33(37)14-11-15-34-38(3,4)30-26-27(36(44)39-21-20-35(43)40-28-17-18-28)16-19-32(30)42(34)23-8-10-25-52(48,49)50;/h5-6,11-16,19,26,28H,7-10,17-18,20-25H2,1-4H3,(H3-,39,40,43,44,45,46,47,48,49,50);/q;+1/p-1.

What are the key properties of sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 776.95 g/mol, XLogP of 1.35, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 157135400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).