3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium

C30H41N3O3S+2 — CID 118731716

About 3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium

3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium (PubChem CID 118731716) has the molecular formula C30H41N3O3S+2 and a molecular weight of 523.74 g/mol. Its IUPAC name is 3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium
• PubChem CID: 118731716
• Molecular Formula: C30H41N3O3S+2
• Molecular Weight: 523.74 g/mol
• Exact Mass: 523.29
• IUPAC Name: 3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium
• SMILES: C[N+]1=C(/C=C/C=C2\N(CCC[N+](C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C30H40N3O3S/c1-29(2)23-13-9-10-14-25(23)31(5)27(29)15-11-16-28-30(3,4)24-21-22(37(34,35)36)17-18-26(24)32(28)19-12-20-33(6,7)8/h9-11,13-18,21H,12,19-20H2,1-8H3/q+1/p+1
• InChIKey: CMRNUCALYZJJQK-UHFFFAOYSA-O
• XLogP: 5.27
• TPSA: 60.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.74
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium?

The IUPAC name of 3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium (CID 118731716) is 3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium is C[N+]1=C(/C=C/C=C2\N(CCC[N+](C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium?

The InChIKey is CMRNUCALYZJJQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H40N3O3S/c1-29(2)23-13-9-10-14-25(23)31(5)27(29)15-11-16-28-30(3,4)24-21-22(37(34,35)36)17-18-26(24)32(28)19-12-20-33(6,7)8/h9-11,13-18,21H,12,19-20H2,1-8H3/q+1/p+1.

What are the key properties of 3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium?

3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium has a molecular weight of 523.74 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 118731716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).