butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium

C29H37N3S+2 — CID 59128216

About butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium

butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium (PubChem CID 59128216) has the molecular formula C29H37N3S+2 and a molecular weight of 459.70 g/mol. Its IUPAC name is butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium.

Molecular Properties

• Compound Name: butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium
• PubChem CID: 59128216
• Molecular Formula: C29H37N3S+2
• Molecular Weight: 459.70 g/mol
• Exact Mass: 459.27
• IUPAC Name: butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium
• SMILES: CCCC[N+](C)(C)CCC[n+]1ccc(C=CC=C2Sc3ccccc3N2C)c2ccccc21
• InChI: InChI=1S/C29H37N3S/c1-5-6-22-32(3,4)23-12-20-31-21-19-24(25-14-7-8-15-26(25)31)13-11-18-29-30(2)27-16-9-10-17-28(27)33-29/h7-11,13-19,21H,5-6,12,20,22-23H2,1-4H3/q+2
• InChIKey: LCIFRMVBXXGSMW-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.70
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium?

The IUPAC name of butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium (CID 59128216) is butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium.

What is the SMILES notation for butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium?

The canonical SMILES for butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium is CCCC[N+](C)(C)CCC[n+]1ccc(C=CC=C2Sc3ccccc3N2C)c2ccccc21.

What is the InChIKey of butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium?

The InChIKey is LCIFRMVBXXGSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3S/c1-5-6-22-32(3,4)23-12-20-31-21-19-24(25-14-7-8-15-26(25)31)13-11-18-29-30(2)27-16-9-10-17-28(27)33-29/h7-11,13-19,21H,5-6,12,20,22-23H2,1-4H3/q+2.

What are the key properties of butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium?

butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium has a molecular weight of 459.70 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium is sourced from PubChem (CID 59128216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).