9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium

C14H28N3+ — CID 129040021

IUPAC9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium
SMILESC[N+]1=C2N(CCCN2CCC(C)(C)C)CCC1
InChIInChI=1S/C14H28N3/c1-14(2,3)7-12-17-11-6-10-16-9-5-8-15(4)13(16)17/h5-12H2,1-4H3/q+1
InChIKeyQISUWVRMMLUIQX-UHFFFAOYSA-N
MW238.40 g/mol
LogP1.83
Rot. Bonds2

About 9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium

9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium (PubChem CID 129040021) has the molecular formula C14H28N3+ and a molecular weight of 238.40 g/mol. Its IUPAC name is 9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium.

Molecular Properties

Compound Name9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium
PubChem CID129040021
Molecular FormulaC14H28N3+
Molecular Weight238.40 g/mol
Exact Mass238.23
IUPAC Name9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium
SMILESC[N+]1=C2N(CCCN2CCC(C)(C)C)CCC1
InChIInChI=1S/C14H28N3/c1-14(2,3)7-12-17-11-6-10-16-9-5-8-15(4)13(16)17/h5-12H2,1-4H3/q+1
InChIKeyQISUWVRMMLUIQX-UHFFFAOYSA-N
XLogP1.83
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium?
The IUPAC name of 9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium (CID 129040021) is 9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium.
What is the SMILES notation for 9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium?
The canonical SMILES for 9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium is C[N+]1=C2N(CCCN2CCC(C)(C)C)CCC1.
What is the InChIKey of 9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium?
The InChIKey is QISUWVRMMLUIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N3/c1-14(2,3)7-12-17-11-6-10-16-9-5-8-15(4)13(16)17/h5-12H2,1-4H3/q+1.
What are the key properties of 9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium?
9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium has a molecular weight of 238.40 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-dimethylbutyl)-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium is sourced from PubChem (CID 129040021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).