1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium

C34H72N2+2 — CID 101485350

IUPAC1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
SMILESCCCCCCCCCCCCCC[N+]1(C)CC[N+](C)(CCCCCCCCCCCCCC)CC1
InChIInChI=1S/C34H72N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35(3)31-33-36(4,34-32-35)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+2
InChIKeyNSPBXRDMXBRQEA-UHFFFAOYSA-N
MW508.96 g/mol
LogP10.30
Rot. Bonds26

About 1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium

1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium (PubChem CID 101485350) has the molecular formula C34H72N2+2 and a molecular weight of 508.96 g/mol. Its IUPAC name is 1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
PubChem CID101485350
Molecular FormulaC34H72N2+2
Molecular Weight508.96 g/mol
Exact Mass508.57
IUPAC Name1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
SMILESCCCCCCCCCCCCCC[N+]1(C)CC[N+](C)(CCCCCCCCCCCCCC)CC1
InChIInChI=1S/C34H72N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35(3)31-33-36(4,34-32-35)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+2
InChIKeyNSPBXRDMXBRQEA-UHFFFAOYSA-N
XLogP10.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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CID 66835403
1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium
CID 88637841
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218
4-hexyl-4-methylmorpholin-4-ium hydroxide
CID 15768567
1,4-dimethyl-1-tetracosylpiperazin-1-ium
CID 68978139
1-dodecyl-1,4-dimethylpiperazin-1-ium
CID 68979496
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-1-methylpyrrolidin-1-ium)
CID 173104248
4-butyl-1-hexyl-1-methylpiperazin-1-ium
CID 171634022
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium?
The IUPAC name of 1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium (CID 101485350) is 1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium.
What is the SMILES notation for 1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium?
The canonical SMILES for 1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium is CCCCCCCCCCCCCC[N+]1(C)CC[N+](C)(CCCCCCCCCCCCCC)CC1.
What is the InChIKey of 1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium?
The InChIKey is NSPBXRDMXBRQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H72N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35(3)31-33-36(4,34-32-35)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+2.
What are the key properties of 1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium?
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium has a molecular weight of 508.96 g/mol, XLogP of 10.30, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium is sourced from PubChem (CID 101485350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).