4-butyl-1-hexyl-1-methylpiperazin-1-ium

C15H33N2+ — CID 171634022

IUPAC4-butyl-1-hexyl-1-methylpiperazin-1-ium
SMILESCCCCCC[N+]1(C)CCN(CCCC)CC1
InChIInChI=1S/C15H33N2/c1-4-6-8-9-13-17(3)14-11-16(12-15-17)10-7-5-2/h4-15H2,1-3H3/q+1
InChIKeyAITGGWXHPGVEJD-UHFFFAOYSA-N
MW241.44 g/mol
LogP3.13
Rot. Bonds8

About 4-butyl-1-hexyl-1-methylpiperazin-1-ium

4-butyl-1-hexyl-1-methylpiperazin-1-ium (PubChem CID 171634022) has the molecular formula C15H33N2+ and a molecular weight of 241.44 g/mol. Its IUPAC name is 4-butyl-1-hexyl-1-methylpiperazin-1-ium.

Molecular Properties

Compound Name4-butyl-1-hexyl-1-methylpiperazin-1-ium
PubChem CID171634022
Molecular FormulaC15H33N2+
Molecular Weight241.44 g/mol
Exact Mass241.26
IUPAC Name4-butyl-1-hexyl-1-methylpiperazin-1-ium
SMILESCCCCCC[N+]1(C)CCN(CCCC)CC1
InChIInChI=1S/C15H33N2/c1-4-6-8-9-13-17(3)14-11-16(12-15-17)10-7-5-2/h4-15H2,1-3H3/q+1
InChIKeyAITGGWXHPGVEJD-UHFFFAOYSA-N
XLogP3.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethyl-1-tetracosylpiperazin-1-ium
CID 68978139
1-dodecyl-1,4-dimethylpiperazin-1-ium
CID 68979496
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
1-[10-(1,4-dimethylpiperazin-1-ium-1-yl)decyl]-1,4-dimethylpiperazin-1-ium
CID 156599398
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium
CID 134450987
1-octylaziridine
CID 544653
1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium
CID 88637841
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate
CID 21117794
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-hexyl-1-methylpiperazin-1-ium?
The IUPAC name of 4-butyl-1-hexyl-1-methylpiperazin-1-ium (CID 171634022) is 4-butyl-1-hexyl-1-methylpiperazin-1-ium.
What is the SMILES notation for 4-butyl-1-hexyl-1-methylpiperazin-1-ium?
The canonical SMILES for 4-butyl-1-hexyl-1-methylpiperazin-1-ium is CCCCCC[N+]1(C)CCN(CCCC)CC1.
What is the InChIKey of 4-butyl-1-hexyl-1-methylpiperazin-1-ium?
The InChIKey is AITGGWXHPGVEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N2/c1-4-6-8-9-13-17(3)14-11-16(12-15-17)10-7-5-2/h4-15H2,1-3H3/q+1.
What are the key properties of 4-butyl-1-hexyl-1-methylpiperazin-1-ium?
4-butyl-1-hexyl-1-methylpiperazin-1-ium has a molecular weight of 241.44 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-hexyl-1-methylpiperazin-1-ium is sourced from PubChem (CID 171634022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).