6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium

C16H31N2+ — CID 91128171

IUPAC6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium
SMILESCCC(C)CCC(C)C1=CC(CC)NC(C)=[N+]1C
InChIInChI=1S/C16H30N2/c1-7-12(3)9-10-13(4)16-11-15(8-2)17-14(5)18(16)6/h11-13,15H,7-10H2,1-6H3/p+1
InChIKeyMDFWNNCBNDVESB-UHFFFAOYSA-O
MW251.44 g/mol
LogP3.78
Rot. Bonds6

About 6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium

6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium (PubChem CID 91128171) has the molecular formula C16H31N2+ and a molecular weight of 251.44 g/mol. Its IUPAC name is 6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium.

Molecular Properties

Compound Name6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium
PubChem CID91128171
Molecular FormulaC16H31N2+
Molecular Weight251.44 g/mol
Exact Mass251.25
IUPAC Name6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium
SMILESCCC(C)CCC(C)C1=CC(CC)NC(C)=[N+]1C
InChIInChI=1S/C16H30N2/c1-7-12(3)9-10-13(4)16-11-15(8-2)17-14(5)18(16)6/h11-13,15H,7-10H2,1-6H3/p+1
InChIKeyMDFWNNCBNDVESB-UHFFFAOYSA-O
XLogP3.78
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-6-methylcyclohex-2-en-1-yl)-N'-methylethanimidamide
CID 164080820
N'-[(1,2-dimethylpiperidin-3-yl)-(3-methylcyclohex-2-en-1-yl)methyl]-N-(4-methylpentan-2-yl)ethanimidamide
CID 68029957
3-Methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium
CID 91060564
N'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide
CID 143588089
N'-methyl-N-[(4Z,8Z)-11-(methylamino)-3,6,7,10-tetramethylidenedodeca-1,4,8,11-tetraen-2-yl]cyclohexanecarboximidamide
CID 144904277

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium?
The IUPAC name of 6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium (CID 91128171) is 6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium.
What is the SMILES notation for 6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium?
The canonical SMILES for 6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium is CCC(C)CCC(C)C1=CC(CC)NC(C)=[N+]1C.
What is the InChIKey of 6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium?
The InChIKey is MDFWNNCBNDVESB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H30N2/c1-7-12(3)9-10-13(4)16-11-15(8-2)17-14(5)18(16)6/h11-13,15H,7-10H2,1-6H3/p+1.
What are the key properties of 6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium?
6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium has a molecular weight of 251.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium is sourced from PubChem (CID 91128171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).