1,3,5-triheptyl-1,3,5-triazinane

C24H51N3 — CID 11970849

IUPAC1,3,5-triheptyl-1,3,5-triazinane
SMILESCCCCCCCN1CN(CCCCCCC)CN(CCCCCCC)C1
InChIInChI=1S/C24H51N3/c1-4-7-10-13-16-19-25-22-26(20-17-14-11-8-5-2)24-27(23-25)21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyMRRLWMPJSDXXFC-UHFFFAOYSA-N
MW381.69 g/mol
LogP6.69
Rot. Bonds18

About 1,3,5-triheptyl-1,3,5-triazinane

1,3,5-triheptyl-1,3,5-triazinane (PubChem CID 11970849) has the molecular formula C24H51N3 and a molecular weight of 381.69 g/mol. Its IUPAC name is 1,3,5-triheptyl-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-triheptyl-1,3,5-triazinane
PubChem CID11970849
Molecular FormulaC24H51N3
Molecular Weight381.69 g/mol
Exact Mass381.41
IUPAC Name1,3,5-triheptyl-1,3,5-triazinane
SMILESCCCCCCCN1CN(CCCCCCC)CN(CCCCCCC)C1
InChIInChI=1S/C24H51N3/c1-4-7-10-13-16-19-25-22-26(20-17-14-11-8-5-2)24-27(23-25)21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyMRRLWMPJSDXXFC-UHFFFAOYSA-N
XLogP6.69
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.69
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-triheptyl-1,3,5-triazinane?
The IUPAC name of 1,3,5-triheptyl-1,3,5-triazinane (CID 11970849) is 1,3,5-triheptyl-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-triheptyl-1,3,5-triazinane?
The canonical SMILES for 1,3,5-triheptyl-1,3,5-triazinane is CCCCCCCN1CN(CCCCCCC)CN(CCCCCCC)C1.
What is the InChIKey of 1,3,5-triheptyl-1,3,5-triazinane?
The InChIKey is MRRLWMPJSDXXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N3/c1-4-7-10-13-16-19-25-22-26(20-17-14-11-8-5-2)24-27(23-25)21-18-15-12-9-6-3/h4-24H2,1-3H3.
What are the key properties of 1,3,5-triheptyl-1,3,5-triazinane?
1,3,5-triheptyl-1,3,5-triazinane has a molecular weight of 381.69 g/mol, XLogP of 6.69, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triheptyl-1,3,5-triazinane is sourced from PubChem (CID 11970849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).