N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine

C18H28FN4O+ — CID 123252906

IUPACN'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCOCC[N+]1=CC(CN(C)CCN(C)C)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C18H28FN4O/c1-21(2)9-10-22(3)13-16-14-23(11-12-24-4)20-18(16)15-5-7-17(19)8-6-15/h5-8,14,16H,9-13H2,1-4H3/q+1
InChIKeyAXMIPBOSSKWAMY-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.38
Rot. Bonds9

About N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 123252906) has the molecular formula C18H28FN4O+ and a molecular weight of 335.45 g/mol. Its IUPAC name is N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID123252906
Molecular FormulaC18H28FN4O+
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC NameN'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCOCC[N+]1=CC(CN(C)CCN(C)C)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C18H28FN4O/c1-21(2)9-10-22(3)13-16-14-23(11-12-24-4)20-18(16)15-5-7-17(19)8-6-15/h5-8,14,16H,9-13H2,1-4H3/q+1
InChIKeyAXMIPBOSSKWAMY-UHFFFAOYSA-N
XLogP1.38
TPSA31.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine (CID 123252906) is N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine is COCC[N+]1=CC(CN(C)CCN(C)C)C(c2ccc(F)cc2)=N1.
What is the InChIKey of N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is AXMIPBOSSKWAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN4O/c1-21(2)9-10-22(3)13-16-14-23(11-12-24-4)20-18(16)15-5-7-17(19)8-6-15/h5-8,14,16H,9-13H2,1-4H3/q+1.
What are the key properties of N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 335.45 g/mol, XLogP of 1.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 123252906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).