1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium

C17H37N2+ — CID 168851440

IUPAC1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium
SMILESCC(C)(C)CCCCN1CC[N+](C)(C(C)(C)C)CC1
InChIInChI=1S/C17H37N2/c1-16(2,3)10-8-9-11-18-12-14-19(7,15-13-18)17(4,5)6/h8-15H2,1-7H3/q+1
InChIKeyZEJOMPJQTYXBKQ-UHFFFAOYSA-N
MW269.50 g/mol
LogP3.76
Rot. Bonds4

About 1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium

1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium (PubChem CID 168851440) has the molecular formula C17H37N2+ and a molecular weight of 269.50 g/mol. Its IUPAC name is 1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium.

Molecular Properties

Compound Name1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium
PubChem CID168851440
Molecular FormulaC17H37N2+
Molecular Weight269.50 g/mol
Exact Mass269.30
IUPAC Name1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium
SMILESCC(C)(C)CCCCN1CC[N+](C)(C(C)(C)C)CC1
InChIInChI=1S/C17H37N2/c1-16(2,3)10-8-9-11-18-12-14-19(7,15-13-18)17(4,5)6/h8-15H2,1-7H3/q+1
InChIKeyZEJOMPJQTYXBKQ-UHFFFAOYSA-N
XLogP3.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.50
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium?
The IUPAC name of 1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium (CID 168851440) is 1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium.
What is the SMILES notation for 1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium?
The canonical SMILES for 1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium is CC(C)(C)CCCCN1CC[N+](C)(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium?
The InChIKey is ZEJOMPJQTYXBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N2/c1-16(2,3)10-8-9-11-18-12-14-19(7,15-13-18)17(4,5)6/h8-15H2,1-7H3/q+1.
What are the key properties of 1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium?
1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium has a molecular weight of 269.50 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(5,5-dimethylhexyl)-1-methylpiperazin-1-ium is sourced from PubChem (CID 168851440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).