[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium

C32H47N4O+ — CID 175685208

IUPAC[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)c1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C32H47N4O/c1-6-7-8-9-10-11-12-13-14-18-25-36(4,5)30-23-21-28(22-24-30)26-33-31-27(2)34(3)35(32(31)37)29-19-16-15-17-20-29/h15-17,19-24,26H,6-14,18,25H2,1-5H3/q+1/b33-26+
InChIKeySHUKYMFRWZHQCS-MHTZHOPKSA-N
MW503.76 g/mol
LogP7.72
Rot. Bonds15

About [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium

[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium (PubChem CID 175685208) has the molecular formula C32H47N4O+ and a molecular weight of 503.76 g/mol. Its IUPAC name is [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium.

Molecular Properties

Compound Name[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium
PubChem CID175685208
Molecular FormulaC32H47N4O+
Molecular Weight503.76 g/mol
Exact Mass503.37
IUPAC Name[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)c1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C32H47N4O/c1-6-7-8-9-10-11-12-13-14-18-25-36(4,5)30-23-21-28(22-24-30)26-33-31-27(2)34(3)35(32(31)37)29-19-16-15-17-20-29/h15-17,19-24,26H,6-14,18,25H2,1-5H3/q+1/b33-26+
InChIKeySHUKYMFRWZHQCS-MHTZHOPKSA-N
XLogP7.72
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.76
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1098360
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
1,5-dimethyl-4-[[5-(2-methylphenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one
CID 1180684
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 17380036
4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 92664419
4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 545014
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3531138
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4045753
dimethyl-octyl-phenylazanium
CID 54404840

Frequently Asked Questions

What is the IUPAC name of [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium?
The IUPAC name of [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium (CID 175685208) is [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium.
What is the SMILES notation for [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium?
The canonical SMILES for [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)c1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium?
The InChIKey is SHUKYMFRWZHQCS-MHTZHOPKSA-N. The full InChI is InChI=1S/C32H47N4O/c1-6-7-8-9-10-11-12-13-14-18-25-36(4,5)30-23-21-28(22-24-30)26-33-31-27(2)34(3)35(32(31)37)29-19-16-15-17-20-29/h15-17,19-24,26H,6-14,18,25H2,1-5H3/q+1/b33-26+.
What are the key properties of [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium?
[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium has a molecular weight of 503.76 g/mol, XLogP of 7.72, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium is sourced from PubChem (CID 175685208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).