1,3-dioctyl-4H-pyrimidin-3-ium

C20H39N2+ — CID 23148579

IUPAC1,3-dioctyl-4H-pyrimidin-3-ium
SMILESCCCCCCCCN1C=CC[N+](CCCCCCCC)=C1
InChIInChI=1S/C20H39N2/c1-3-5-7-9-11-13-16-21-18-15-19-22(20-21)17-14-12-10-8-6-4-2/h15,18,20H,3-14,16-17,19H2,1-2H3/q+1
InChIKeySWWWYTCZSVSSRV-UHFFFAOYSA-N
MW307.55 g/mol
LogP5.58
Rot. Bonds14

About 1,3-dioctyl-4H-pyrimidin-3-ium

1,3-dioctyl-4H-pyrimidin-3-ium (PubChem CID 23148579) has the molecular formula C20H39N2+ and a molecular weight of 307.55 g/mol. Its IUPAC name is 1,3-dioctyl-4H-pyrimidin-3-ium.

Molecular Properties

Compound Name1,3-dioctyl-4H-pyrimidin-3-ium
PubChem CID23148579
Molecular FormulaC20H39N2+
Molecular Weight307.55 g/mol
Exact Mass307.31
IUPAC Name1,3-dioctyl-4H-pyrimidin-3-ium
SMILESCCCCCCCCN1C=CC[N+](CCCCCCCC)=C1
InChIInChI=1S/C20H39N2/c1-3-5-7-9-11-13-16-21-18-15-19-22(20-21)17-14-12-10-8-6-4-2/h15,18,20H,3-14,16-17,19H2,1-2H3/q+1
InChIKeySWWWYTCZSVSSRV-UHFFFAOYSA-N
XLogP5.58
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 55.58
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_1', 'substructure': 'N/A'}

Analyze 1,3-dioctyl-4H-pyrimidin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dioctyl-4H-pyrimidin-3-ium?
The IUPAC name of 1,3-dioctyl-4H-pyrimidin-3-ium (CID 23148579) is 1,3-dioctyl-4H-pyrimidin-3-ium.
What is the SMILES notation for 1,3-dioctyl-4H-pyrimidin-3-ium?
The canonical SMILES for 1,3-dioctyl-4H-pyrimidin-3-ium is CCCCCCCCN1C=CC[N+](CCCCCCCC)=C1.
What is the InChIKey of 1,3-dioctyl-4H-pyrimidin-3-ium?
The InChIKey is SWWWYTCZSVSSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N2/c1-3-5-7-9-11-13-16-21-18-15-19-22(20-21)17-14-12-10-8-6-4-2/h15,18,20H,3-14,16-17,19H2,1-2H3/q+1.
What are the key properties of 1,3-dioctyl-4H-pyrimidin-3-ium?
1,3-dioctyl-4H-pyrimidin-3-ium has a molecular weight of 307.55 g/mol, XLogP of 5.58, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioctyl-4H-pyrimidin-3-ium is sourced from PubChem (CID 23148579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).