1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium

C25H50N3+ — CID 126628701

IUPAC1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
SMILESCCCCCCCCCCCCCCCCCCN1CCC[N+]2=C1NCCC2
InChIInChI=1S/C25H49N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-23-19-24-28-22-18-20-26-25(27)28/h2-24H2,1H3/p+1
InChIKeyTYXPANSLVOZBHV-UHFFFAOYSA-O
MW392.70 g/mol
LogP6.32
Rot. Bonds17

About 1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium

1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium (PubChem CID 126628701) has the molecular formula C25H50N3+ and a molecular weight of 392.70 g/mol. Its IUPAC name is 1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium.

Molecular Properties

Compound Name1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
PubChem CID126628701
Molecular FormulaC25H50N3+
Molecular Weight392.70 g/mol
Exact Mass392.40
IUPAC Name1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
SMILESCCCCCCCCCCCCCCCCCCN1CCC[N+]2=C1NCCC2
InChIInChI=1S/C25H49N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-23-19-24-28-22-18-20-26-25(27)28/h2-24H2,1H3/p+1
InChIKeyTYXPANSLVOZBHV-UHFFFAOYSA-O
XLogP6.32
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.70
LogP ≤ 56.32
H-Bond Donors ≤ 51
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 1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
The IUPAC name of 1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium (CID 126628701) is 1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium.
What is the SMILES notation for 1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
The canonical SMILES for 1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium is CCCCCCCCCCCCCCCCCCN1CCC[N+]2=C1NCCC2.
What is the InChIKey of 1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
The InChIKey is TYXPANSLVOZBHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H49N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-23-19-24-28-22-18-20-26-25(27)28/h2-24H2,1H3/p+1.
What are the key properties of 1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium has a molecular weight of 392.70 g/mol, XLogP of 6.32, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium is sourced from PubChem (CID 126628701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).