sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate

C28H37N2NaO6S2 — CID 163538804

About sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate

sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate (PubChem CID 163538804) has the molecular formula C28H37N2NaO6S2 and a molecular weight of 584.74 g/mol. Its IUPAC name is sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
• PubChem CID: 163538804
• Molecular Formula: C28H37N2NaO6S2
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.20
• IUPAC Name: sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
• SMILES: CCCN(CCS(=O)(=O)[O-])c1ccc(/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccc(C)cc3C2(C)C)cc1.[Na+]
• InChI: InChI=1S/C28H38N2O6S2.Na/c1-5-16-29(18-20-38(34,35)36)24-12-9-23(10-13-24)11-15-27-28(3,4)25-21-22(2)8-14-26(25)30(27)17-6-7-19-37(31,32)33;/h8-15,21H,5-7,16-20H2,1-4H3,(H-,31,32,33,34,35,36);/q;+1/p-1
• InChIKey: VCWTVVGAOPNFHT-UHFFFAOYSA-M
• XLogP: 1.18
• TPSA: 120.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate?

The IUPAC name of sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate (CID 163538804) is sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate.

What is the SMILES notation for sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate?

The canonical SMILES for sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate is CCCN(CCS(=O)(=O)[O-])c1ccc(/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccc(C)cc3C2(C)C)cc1.[Na+].

What is the InChIKey of sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate?

The InChIKey is VCWTVVGAOPNFHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H38N2O6S2.Na/c1-5-16-29(18-20-38(34,35)36)24-12-9-23(10-13-24)11-15-27-28(3,4)25-21-22(2)8-14-26(25)30(27)17-6-7-19-37(31,32)33;/h8-15,21H,5-7,16-20H2,1-4H3,(H-,31,32,33,34,35,36);/q;+1/p-1.

What are the key properties of sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate?

sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 584.74 g/mol, XLogP of 1.18, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 163538804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).