1,4-dimethyl-1-tetracosylpiperazin-1-ium

C30H63N2+ — CID 68978139

IUPAC1,4-dimethyl-1-tetracosylpiperazin-1-ium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[N+]1(C)CCN(C)CC1
InChIInChI=1S/C30H63N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-32(3)29-26-31(2)27-30-32/h4-30H2,1-3H3/q+1
InChIKeyXUIYWQYUYHRZCZ-UHFFFAOYSA-N
MW451.85 g/mol
LogP8.98
Rot. Bonds23

About 1,4-dimethyl-1-tetracosylpiperazin-1-ium

1,4-dimethyl-1-tetracosylpiperazin-1-ium (PubChem CID 68978139) has the molecular formula C30H63N2+ and a molecular weight of 451.85 g/mol. Its IUPAC name is 1,4-dimethyl-1-tetracosylpiperazin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-1-tetracosylpiperazin-1-ium
PubChem CID68978139
Molecular FormulaC30H63N2+
Molecular Weight451.85 g/mol
Exact Mass451.50
IUPAC Name1,4-dimethyl-1-tetracosylpiperazin-1-ium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[N+]1(C)CCN(C)CC1
InChIInChI=1S/C30H63N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-32(3)29-26-31(2)27-30-32/h4-30H2,1-3H3/q+1
InChIKeyXUIYWQYUYHRZCZ-UHFFFAOYSA-N
XLogP8.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.85
LogP ≤ 58.98
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-dodecyl-1,4-dimethylpiperazin-1-ium
CID 68979496
1-[10-(1,4-dimethylpiperazin-1-ium-1-yl)decyl]-1,4-dimethylpiperazin-1-ium
CID 156599398
4-butyl-1-hexyl-1-methylpiperazin-1-ium
CID 171634022
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
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
1,3,5-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
1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium
CID 130433567
N,N-diethyl-4-methyl-4-tetradecylpiperazin-4-ium-1-carboxamide
CID 3030329
ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide
CID 3066335

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1-tetracosylpiperazin-1-ium?
The IUPAC name of 1,4-dimethyl-1-tetracosylpiperazin-1-ium (CID 68978139) is 1,4-dimethyl-1-tetracosylpiperazin-1-ium.
What is the SMILES notation for 1,4-dimethyl-1-tetracosylpiperazin-1-ium?
The canonical SMILES for 1,4-dimethyl-1-tetracosylpiperazin-1-ium is CCCCCCCCCCCCCCCCCCCCCCCC[N+]1(C)CCN(C)CC1.
What is the InChIKey of 1,4-dimethyl-1-tetracosylpiperazin-1-ium?
The InChIKey is XUIYWQYUYHRZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-32(3)29-26-31(2)27-30-32/h4-30H2,1-3H3/q+1.
What are the key properties of 1,4-dimethyl-1-tetracosylpiperazin-1-ium?
1,4-dimethyl-1-tetracosylpiperazin-1-ium has a molecular weight of 451.85 g/mol, XLogP of 8.98, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1-tetracosylpiperazin-1-ium is sourced from PubChem (CID 68978139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).