ethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide

C10H18LaN3O- — CID 164910088

IUPACethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide
SMILESC[C-]=O.C[N+]1=C2[N-]CCCN2CCC1.[La]
InChIInChI=1S/C8H15N3.C2H3O.La/c1-10-5-3-7-11-6-2-4-9-8(10)11;1-2-3;/h2-7H2,1H3;1H3;/q;-1;
InChIKeyDKHBRBJPHFPWMO-UHFFFAOYSA-N
MW335.18 g/mol
LogP0.58
Rot. Bonds

About ethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide

ethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide (PubChem CID 164910088) has the molecular formula C10H18LaN3O- and a molecular weight of 335.18 g/mol. Its IUPAC name is ethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide.

Molecular Properties

Compound Nameethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide
PubChem CID164910088
Molecular FormulaC10H18LaN3O-
Molecular Weight335.18 g/mol
Exact Mass335.05
IUPAC Nameethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide
SMILESC[C-]=O.C[N+]1=C2[N-]CCCN2CCC1.[La]
InChIInChI=1S/C8H15N3.C2H3O.La/c1-10-5-3-7-11-6-2-4-9-8(10)11;1-2-3;/h2-7H2,1H3;1H3;/q;-1;
InChIKeyDKHBRBJPHFPWMO-UHFFFAOYSA-N
XLogP0.58
TPSA37.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 177438254
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Frequently Asked Questions

What is the IUPAC name of ethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide?
The IUPAC name of ethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide (CID 164910088) is ethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide.
What is the SMILES notation for ethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide?
The canonical SMILES for ethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide is C[C-]=O.C[N+]1=C2[N-]CCCN2CCC1.[La].
What is the InChIKey of ethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide?
The InChIKey is DKHBRBJPHFPWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3.C2H3O.La/c1-10-5-3-7-11-6-2-4-9-8(10)11;1-2-3;/h2-7H2,1H3;1H3;/q;-1;.
What are the key properties of ethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide?
ethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide has a molecular weight of 335.18 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide is sourced from PubChem (CID 164910088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).