1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione

C31H62N3S+3 — CID 57034173

IUPAC1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione
SMILESCCCC[N+]1(CCCC)C[N+](C2CCCCC2)(C2CCCCC2)C[N+](CCCC)(CCCC)C1=S
InChIInChI=1S/C31H62N3S/c1-5-9-23-32(24-10-6-2)27-34(29-19-15-13-16-20-29,30-21-17-14-18-22-30)28-33(31(32)35,25-11-7-3)26-12-8-4/h29-30H,5-28H2,1-4H3/q+3
InChIKeyUYKPXXWJYAFWJU-UHFFFAOYSA-N
MW508.93 g/mol
LogP8.52
Rot. Bonds14

About 1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione

1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione (PubChem CID 57034173) has the molecular formula C31H62N3S+3 and a molecular weight of 508.93 g/mol. Its IUPAC name is 1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione.

Molecular Properties

Compound Name1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione
PubChem CID57034173
Molecular FormulaC31H62N3S+3
Molecular Weight508.93 g/mol
Exact Mass508.46
IUPAC Name1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione
SMILESCCCC[N+]1(CCCC)C[N+](C2CCCCC2)(C2CCCCC2)C[N+](CCCC)(CCCC)C1=S
InChIInChI=1S/C31H62N3S/c1-5-9-23-32(24-10-6-2)27-34(29-19-15-13-16-20-29,30-21-17-14-18-22-30)28-33(31(32)35,25-11-7-3)26-12-8-4/h29-30H,5-28H2,1-4H3/q+3
InChIKeyUYKPXXWJYAFWJU-UHFFFAOYSA-N
XLogP8.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.93
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione?
The IUPAC name of 1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione (CID 57034173) is 1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione.
What is the SMILES notation for 1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione?
The canonical SMILES for 1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione is CCCC[N+]1(CCCC)C[N+](C2CCCCC2)(C2CCCCC2)C[N+](CCCC)(CCCC)C1=S.
What is the InChIKey of 1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione?
The InChIKey is UYKPXXWJYAFWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N3S/c1-5-9-23-32(24-10-6-2)27-34(29-19-15-13-16-20-29,30-21-17-14-18-22-30)28-33(31(32)35,25-11-7-3)26-12-8-4/h29-30H,5-28H2,1-4H3/q+3.
What are the key properties of 1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione?
1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione has a molecular weight of 508.93 g/mol, XLogP of 8.52, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione is sourced from PubChem (CID 57034173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).