3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one

C20H38N3O+ — CID 67755447

IUPAC3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one
SMILESCCCCCCCCCCC(N)CCCCC[n+]1ccc[nH]c1=O
InChIInChI=1S/C20H37N3O/c1-2-3-4-5-6-7-8-10-14-19(21)15-11-9-12-17-23-18-13-16-22-20(23)24/h13,16,18-19H,2-12,14-15,17,21H2,1H3/p+1
InChIKeyGXIODWZOBNHNFS-UHFFFAOYSA-O
MW336.54 g/mol
LogP4.08
Rot. Bonds15

About 3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one

3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one (PubChem CID 67755447) has the molecular formula C20H38N3O+ and a molecular weight of 336.54 g/mol. Its IUPAC name is 3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one.

Molecular Properties

Compound Name3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one
PubChem CID67755447
Molecular FormulaC20H38N3O+
Molecular Weight336.54 g/mol
Exact Mass336.30
IUPAC Name3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one
SMILESCCCCCCCCCCC(N)CCCCC[n+]1ccc[nH]c1=O
InChIInChI=1S/C20H37N3O/c1-2-3-4-5-6-7-8-10-14-19(21)15-11-9-12-17-23-18-13-16-22-20(23)24/h13,16,18-19H,2-12,14-15,17,21H2,1H3/p+1
InChIKeyGXIODWZOBNHNFS-UHFFFAOYSA-O
XLogP4.08
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one?
The IUPAC name of 3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one (CID 67755447) is 3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one.
What is the SMILES notation for 3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one?
The canonical SMILES for 3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one is CCCCCCCCCCC(N)CCCCC[n+]1ccc[nH]c1=O.
What is the InChIKey of 3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one?
The InChIKey is GXIODWZOBNHNFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H37N3O/c1-2-3-4-5-6-7-8-10-14-19(21)15-11-9-12-17-23-18-13-16-22-20(23)24/h13,16,18-19H,2-12,14-15,17,21H2,1H3/p+1.
What are the key properties of 3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one?
3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one has a molecular weight of 336.54 g/mol, XLogP of 4.08, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminohexadecyl)-1H-pyrimidin-3-ium-2-one is sourced from PubChem (CID 67755447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).