N,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine

C16H28N5+ — CID 166529103

IUPACN,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine
SMILESCc1cn(CCN(C)C)[n+](Cc2cnn(CC(C)C)c2)c1
InChIInChI=1S/C16H28N5/c1-14(2)9-19-12-16(8-17-19)13-21-11-15(3)10-20(21)7-6-18(4)5/h8,10-12,14H,6-7,9,13H2,1-5H3/q+1
InChIKeyLKZKJJJIGWEXDH-UHFFFAOYSA-N
MW290.44 g/mol
LogP1.55
Rot. Bonds7

About N,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine

N,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine (PubChem CID 166529103) has the molecular formula C16H28N5+ and a molecular weight of 290.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine
PubChem CID166529103
Molecular FormulaC16H28N5+
Molecular Weight290.44 g/mol
Exact Mass290.23
IUPAC NameN,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine
SMILESCc1cn(CCN(C)C)[n+](Cc2cnn(CC(C)C)c2)c1
InChIInChI=1S/C16H28N5/c1-14(2)9-19-12-16(8-17-19)13-21-11-15(3)10-20(21)7-6-18(4)5/h8,10-12,14H,6-7,9,13H2,1-5H3/q+1
InChIKeyLKZKJJJIGWEXDH-UHFFFAOYSA-N
XLogP1.55
TPSA29.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 51.55
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,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine (CID 166529103) is N,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine is Cc1cn(CCN(C)C)[n+](Cc2cnn(CC(C)C)c2)c1.
What is the InChIKey of N,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine?
The InChIKey is LKZKJJJIGWEXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N5/c1-14(2)9-19-12-16(8-17-19)13-21-11-15(3)10-20(21)7-6-18(4)5/h8,10-12,14H,6-7,9,13H2,1-5H3/q+1.
What are the key properties of N,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine?
N,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine has a molecular weight of 290.44 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-methyl-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-2-ium-1-yl]ethanamine is sourced from PubChem (CID 166529103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).