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

C40H46N4OS+2 — CID 154597276

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

(3-methoxyphenyl)methyl-dimethyl-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]azanium (PubChem CID 154597276) has the molecular formula C40H46N4OS+2 and a molecular weight of 630.90 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl-dimethyl-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]azanium.

Molecular Properties

• Compound Name: (3-methoxyphenyl)methyl-dimethyl-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]azanium
• PubChem CID: 154597276
• Molecular Formula: C40H46N4OS+2
• Molecular Weight: 630.90 g/mol
• Exact Mass: 630.34
• IUPAC Name: (3-methoxyphenyl)methyl-dimethyl-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]azanium
• SMILES: CCCN(CCC[N+](C)(C)Cc1cccc(OC)c1)c1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1
• InChI: InChI=1S/C40H46N4OS/c1-6-24-42(25-15-26-44(3,4)30-31-16-14-19-34(27-31)45-5)39-28-32(29-40-41(2)37-22-12-13-23-38(37)46-40)35-20-10-11-21-36(35)43(39)33-17-8-7-9-18-33/h7-14,16-23,27-29H,6,15,24-26,30H2,1-5H3/q+2
• InChIKey: JVSJYIMCCDGRQP-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 19.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.90
LogP ≤ 5	8.55
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-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]azanium?

The IUPAC name of (3-methoxyphenyl)methyl-dimethyl-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]azanium (CID 154597276) is (3-methoxyphenyl)methyl-dimethyl-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]azanium.

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

The canonical SMILES for (3-methoxyphenyl)methyl-dimethyl-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]azanium is CCCN(CCC[N+](C)(C)Cc1cccc(OC)c1)c1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.

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

The InChIKey is JVSJYIMCCDGRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4OS/c1-6-24-42(25-15-26-44(3,4)30-31-16-14-19-34(27-31)45-5)39-28-32(29-40-41(2)37-22-12-13-23-38(37)46-40)35-20-10-11-21-36(35)43(39)33-17-8-7-9-18-33/h7-14,16-23,27-29H,6,15,24-26,30H2,1-5H3/q+2.

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

(3-methoxyphenyl)methyl-dimethyl-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]azanium has a molecular weight of 630.90 g/mol, XLogP of 8.55, 12 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-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]azanium is sourced from PubChem (CID 154597276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).