(3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium

C38H42N4OS+2 — CID 154597277

About (3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium

(3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium (PubChem CID 154597277) has the molecular formula C38H42N4OS+2 and a molecular weight of 602.85 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium.

Molecular Properties

• Compound Name: (3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium
• PubChem CID: 154597277
• Molecular Formula: C38H42N4OS+2
• Molecular Weight: 602.85 g/mol
• Exact Mass: 602.31
• IUPAC Name: (3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium
• SMILES: COc1cccc(C[N+](C)(C)CCCN(C)c2cc(C=C3Sc4ccccc4N3C)c3ccccc3[n+]2-c2ccccc2)c1
• InChI: InChI=1S/C38H42N4OS/c1-39(23-14-24-42(3,4)28-29-15-13-18-32(25-29)43-5)37-26-30(27-38-40(2)35-21-11-12-22-36(35)44-38)33-19-9-10-20-34(33)41(37)31-16-7-6-8-17-31/h6-13,15-22,25-27H,14,23-24,28H2,1-5H3/q+2
• InChIKey: YYOFBPYTRJIJHM-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 19.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.85
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium?

The IUPAC name of (3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium (CID 154597277) is (3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium.

What is the SMILES notation for (3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium?

The canonical SMILES for (3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium is COc1cccc(C[N+](C)(C)CCCN(C)c2cc(C=C3Sc4ccccc4N3C)c3ccccc3[n+]2-c2ccccc2)c1.

What is the InChIKey of (3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium?

The InChIKey is YYOFBPYTRJIJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4OS/c1-39(23-14-24-42(3,4)28-29-15-13-18-32(25-29)43-5)37-26-30(27-38-40(2)35-21-11-12-22-36(35)44-38)33-19-9-10-20-34(33)41(37)31-16-7-6-8-17-31/h6-13,15-22,25-27H,14,23-24,28H2,1-5H3/q+2.

What are the key properties of (3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium?

(3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium has a molecular weight of 602.85 g/mol, XLogP of 7.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium is sourced from PubChem (CID 154597277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).