6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium

C21H41N2+ — CID 91006323

IUPAC6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium
SMILESCCC(C)CCC(CC(C)CC)C1=CC(C(C)C)[N+](C)=CN1C
InChIInChI=1S/C21H41N2/c1-9-17(5)11-12-19(13-18(6)10-2)21-14-20(16(3)4)22(7)15-23(21)8/h14-20H,9-13H2,1-8H3/q+1
InChIKeyQUTUJRPWVRMEEN-UHFFFAOYSA-N
MW321.57 g/mol
LogP5.39
Rot. Bonds9

About 6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium

6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium (PubChem CID 91006323) has the molecular formula C21H41N2+ and a molecular weight of 321.57 g/mol. Its IUPAC name is 6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium.

Molecular Properties

Compound Name6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium
PubChem CID91006323
Molecular FormulaC21H41N2+
Molecular Weight321.57 g/mol
Exact Mass321.33
IUPAC Name6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium
SMILESCCC(C)CCC(CC(C)CC)C1=CC(C(C)C)[N+](C)=CN1C
InChIInChI=1S/C21H41N2/c1-9-17(5)11-12-19(13-18(6)10-2)21-14-20(16(3)4)22(7)15-23(21)8/h14-20H,9-13H2,1-8H3/q+1
InChIKeyQUTUJRPWVRMEEN-UHFFFAOYSA-N
XLogP5.39
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylpentan-2-yl)-N-methyl-N'-[2-methyl-1-(4-methylcyclohexen-1-yl)propyl]ethanimidamide
CID 68029836
3-Methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium
CID 91060564
N'-(3,9-dimethylpentadec-4-en-5-yl)-N-methylidenemethanimidamide
CID 123287129
(Z)-N-(12-ethyl-8-methylpentadec-11-enyl)-N-methyl-N'-prop-1-en-2-ylbut-2-enimidamide
CID 123415562
N'-ethyl-N-[1-(3-hept-4-en-2-ylcyclobutyl)ethenyl]-N-methylmethanimidamide
CID 123795759
1-[2-[2-(4,4-dimethylcyclohexyl)ethyl]-5-methyl-3-(methylideneamino)-2,5-dihydropyrrol-1-yl]-N-ethylmethanimine
CID 145029649

Frequently Asked Questions

What is the IUPAC name of 6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium?
The IUPAC name of 6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium (CID 91006323) is 6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium.
What is the SMILES notation for 6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium?
The canonical SMILES for 6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium is CCC(C)CCC(CC(C)CC)C1=CC(C(C)C)[N+](C)=CN1C.
What is the InChIKey of 6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium?
The InChIKey is QUTUJRPWVRMEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N2/c1-9-17(5)11-12-19(13-18(6)10-2)21-14-20(16(3)4)22(7)15-23(21)8/h14-20H,9-13H2,1-8H3/q+1.
What are the key properties of 6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium?
6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium has a molecular weight of 321.57 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium is sourced from PubChem (CID 91006323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).