4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid

C35H46N3O8S2+ — CID 21364958

About 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid

4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid (PubChem CID 21364958) has the molecular formula C35H46N3O8S2+ and a molecular weight of 700.90 g/mol. Its IUPAC name is 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid
• PubChem CID: 21364958
• Molecular Formula: C35H46N3O8S2+
• Molecular Weight: 700.90 g/mol
• Exact Mass: 700.27
• IUPAC Name: 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid
• SMILES: CC(=O)CNC(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](CCCCS(=O)(=O)O)c3ccccc3C1(C)C)N2CCCCS(=O)(=O)O
• InChI: InChI=1S/C35H45N3O8S2/c1-25(39)24-36-33(40)26-17-18-30-28(23-26)35(4,5)32(38(30)20-9-11-22-48(44,45)46)16-12-15-31-34(2,3)27-13-6-7-14-29(27)37(31)19-8-10-21-47(41,42)43/h6-7,12-18,23H,8-11,19-22,24H2,1-5H3,(H2-,36,40,41,42,43,44,45,46)/p+1
• InChIKey: XOFRPCYTJBSRFE-UHFFFAOYSA-O
• XLogP: 4.96
• TPSA: 161.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.90
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid (CID 21364958) is 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid is CC(=O)CNC(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](CCCCS(=O)(=O)O)c3ccccc3C1(C)C)N2CCCCS(=O)(=O)O.

What is the InChIKey of 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid?

The InChIKey is XOFRPCYTJBSRFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H45N3O8S2/c1-25(39)24-36-33(40)26-17-18-30-28(23-26)35(4,5)32(38(30)20-9-11-22-48(44,45)46)16-12-15-31-34(2,3)27-13-6-7-14-29(27)37(31)19-8-10-21-47(41,42)43/h6-7,12-18,23H,8-11,19-22,24H2,1-5H3,(H2-,36,40,41,42,43,44,45,46)/p+1.

What are the key properties of 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid has a molecular weight of 700.90 g/mol, XLogP of 4.96, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 21364958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).