1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium

C30H66N3+3 — CID 88637841

IUPAC1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium
SMILESCCCCCCCC[N+]1(C)C[N+](C)(CCCCCCCC)C[N+](C)(CCCCCCCC)C1
InChIInChI=1S/C30H66N3/c1-7-10-13-16-19-22-25-31(4)28-32(5,26-23-20-17-14-11-8-2)30-33(6,29-31)27-24-21-18-15-12-9-3/h7-30H2,1-6H3/q+3
InChIKeyPUXIXTSVWUNBRV-UHFFFAOYSA-N
MW468.88 g/mol
LogP8.29
Rot. Bonds21

About 1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium

1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium (PubChem CID 88637841) has the molecular formula C30H66N3+3 and a molecular weight of 468.88 g/mol. Its IUPAC name is 1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium.

Molecular Properties

Compound Name1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium
PubChem CID88637841
Molecular FormulaC30H66N3+3
Molecular Weight468.88 g/mol
Exact Mass468.52
IUPAC Name1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium
SMILESCCCCCCCC[N+]1(C)C[N+](C)(CCCCCCCC)C[N+](C)(CCCCCCCC)C1
InChIInChI=1S/C30H66N3/c1-7-10-13-16-19-22-25-31(4)28-32(5,26-23-20-17-14-11-8-2)30-33(6,29-31)27-24-21-18-15-12-9-3/h7-30H2,1-6H3/q+3
InChIKeyPUXIXTSVWUNBRV-UHFFFAOYSA-N
XLogP8.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.88
LogP ≤ 58.29
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 98573300
(3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
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CID 171634022
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CID 173104248

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium?
The IUPAC name of 1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium (CID 88637841) is 1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium.
What is the SMILES notation for 1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium?
The canonical SMILES for 1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium is CCCCCCCC[N+]1(C)C[N+](C)(CCCCCCCC)C[N+](C)(CCCCCCCC)C1.
What is the InChIKey of 1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium?
The InChIKey is PUXIXTSVWUNBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H66N3/c1-7-10-13-16-19-22-25-31(4)28-32(5,26-23-20-17-14-11-8-2)30-33(6,29-31)27-24-21-18-15-12-9-3/h7-30H2,1-6H3/q+3.
What are the key properties of 1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium?
1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium has a molecular weight of 468.88 g/mol, XLogP of 8.29, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium is sourced from PubChem (CID 88637841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).