6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate

C19H15N3O4S-2 — CID 19967120

IUPAC6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate
SMILESO=S(=O)([O-])[O-].c1ccc(C(c2ccc3ncccc3c2)n2ccnc2)cc1
InChIInChI=1S/C19H15N3.H2O4S/c1-2-5-15(6-3-1)19(22-12-11-20-14-22)17-8-9-18-16(13-17)7-4-10-21-18;1-5(2,3)4/h1-14,19H;(H2,1,2,3,4)/p-2
InChIKeyOSIZROFPVXEOPA-UHFFFAOYSA-L
MW381.41 g/mol
LogP2.73
Rot. Bonds3

About 6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate

6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate (PubChem CID 19967120) has the molecular formula C19H15N3O4S-2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate.

Molecular Properties

Compound Name6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate
PubChem CID19967120
Molecular FormulaC19H15N3O4S-2
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate
SMILESO=S(=O)([O-])[O-].c1ccc(C(c2ccc3ncccc3c2)n2ccnc2)cc1
InChIInChI=1S/C19H15N3.H2O4S/c1-2-5-15(6-3-1)19(22-12-11-20-14-22)17-8-9-18-16(13-17)7-4-10-21-18;1-5(2,3)4/h1-14,19H;(H2,1,2,3,4)/p-2
InChIKeyOSIZROFPVXEOPA-UHFFFAOYSA-L
XLogP2.73
TPSA110.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-benzhydrylimidazole;hydrobromide
CID 174865219
5-[imidazol-1-yl(phenyl)methyl]-2,3-dihydro-1H-benzimidazole
CID 174253114
6-[imidazol-1-yl-(3-methylphenyl)methyl]-1H-benzimidazole
CID 14518485
1-[4-[imidazol-1-yl(phenyl)methyl]phenyl]imidazole
CID 14594096
6-(3-quinolin-6-ylbutan-2-yl)quinoline
CID 20658775
6-propan-2-ylquinoline;sulfur dioxide
CID 162251791
6-[(4-fluorophenyl)-imidazol-1-ylmethyl]-1H-quinolin-2-one
CID 19967130
methanesulfonic acid;1-(1-phenylethyl)imidazole
CID 174969600
3-methyl-2-quinolin-6-ylbutanoic acid
CID 81224451
2-phenoxy-1-quinolin-6-ylethanol
CID 81220739
ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate
CID 139612850
quinoline-6-sulfonamide
CID 23273907

Frequently Asked Questions

What is the IUPAC name of 6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate?
The IUPAC name of 6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate (CID 19967120) is 6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate.
What is the SMILES notation for 6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate?
The canonical SMILES for 6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate is O=S(=O)([O-])[O-].c1ccc(C(c2ccc3ncccc3c2)n2ccnc2)cc1.
What is the InChIKey of 6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate?
The InChIKey is OSIZROFPVXEOPA-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H15N3.H2O4S/c1-2-5-15(6-3-1)19(22-12-11-20-14-22)17-8-9-18-16(13-17)7-4-10-21-18;1-5(2,3)4/h1-14,19H;(H2,1,2,3,4)/p-2.
What are the key properties of 6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate?
6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate has a molecular weight of 381.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[imidazol-1-yl(phenyl)methyl]quinoline sulfate is sourced from PubChem (CID 19967120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).