4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium

C23H29N2O+ — CID 12922323

IUPAC4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
SMILESCCCCCCOc1c(-c2ccccc2)n(C)[n+](C)c1-c1ccccc1
InChIInChI=1S/C23H29N2O/c1-4-5-6-13-18-26-23-21(19-14-9-7-10-15-19)24(2)25(3)22(23)20-16-11-8-12-17-20/h7-12,14-17H,4-6,13,18H2,1-3H3/q+1
InChIKeyOAVMLGZWOONFIW-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.14
Rot. Bonds8

About 4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium

4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium (PubChem CID 12922323) has the molecular formula C23H29N2O+ and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium.

Molecular Properties

Compound Name4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
PubChem CID12922323
Molecular FormulaC23H29N2O+
Molecular Weight349.50 g/mol
Exact Mass349.23
IUPAC Name4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
SMILESCCCCCCOc1c(-c2ccccc2)n(C)[n+](C)c1-c1ccccc1
InChIInChI=1S/C23H29N2O/c1-4-5-6-13-18-26-23-21(19-14-9-7-10-15-19)24(2)25(3)22(23)20-16-11-8-12-17-20/h7-12,14-17H,4-6,13,18H2,1-3H3/q+1
InChIKeyOAVMLGZWOONFIW-UHFFFAOYSA-N
XLogP5.14
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium 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

1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate
CID 12922330
4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
CID 57077242
9,10-dioctoxyanthracene
CID 21304201
5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole
CID 71388766
1,3-difluoro-2-octoxy-5-phenylbenzene
CID 15176798
4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate
CID 12922334
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate
CID 12922422
1,1'-biphenyl;hexadecane
CID 173308514
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
pentoxybenzene;undecane
CID 174778179
1,1'-biphenyl;4-octadecoxyphenol
CID 158943857

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The IUPAC name of 4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium (CID 12922323) is 4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium.
What is the SMILES notation for 4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The canonical SMILES for 4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium is CCCCCCOc1c(-c2ccccc2)n(C)[n+](C)c1-c1ccccc1.
What is the InChIKey of 4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The InChIKey is OAVMLGZWOONFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2O/c1-4-5-6-13-18-26-23-21(19-14-9-7-10-15-19)24(2)25(3)22(23)20-16-11-8-12-17-20/h7-12,14-17H,4-6,13,18H2,1-3H3/q+1.
What are the key properties of 4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium has a molecular weight of 349.50 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium is sourced from PubChem (CID 12922323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).