(1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium

C12H27N2+ — CID 162289175

IUPAC(1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium
SMILESCCC(C)N1CC(CC)[N@@+](C)(CC)C1
InChIInChI=1S/C12H27N2/c1-6-11(4)13-9-12(7-2)14(5,8-3)10-13/h11-12H,6-10H2,1-5H3/q+1/t11?,12?,14-/m0/s1
InChIKeyVDGNTGOCFYGMHV-YIZWMMSDSA-N
MW199.36 g/mol
LogP2.30
Rot. Bonds4

About (1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium

(1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium (PubChem CID 162289175) has the molecular formula C12H27N2+ and a molecular weight of 199.36 g/mol. Its IUPAC name is (1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium.

Molecular Properties

Compound Name(1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium
PubChem CID162289175
Molecular FormulaC12H27N2+
Molecular Weight199.36 g/mol
Exact Mass199.22
IUPAC Name(1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium
SMILESCCC(C)N1CC(CC)[N@@+](C)(CC)C1
InChIInChI=1S/C12H27N2/c1-6-11(4)13-9-12(7-2)14(5,8-3)10-13/h11-12H,6-10H2,1-5H3/q+1/t11?,12?,14-/m0/s1
InChIKeyVDGNTGOCFYGMHV-YIZWMMSDSA-N
XLogP2.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium?
The IUPAC name of (1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium (CID 162289175) is (1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium.
What is the SMILES notation for (1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium?
The canonical SMILES for (1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium is CCC(C)N1CC(CC)[N@@+](C)(CC)C1.
What is the InChIKey of (1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium?
The InChIKey is VDGNTGOCFYGMHV-YIZWMMSDSA-N. The full InChI is InChI=1S/C12H27N2/c1-6-11(4)13-9-12(7-2)14(5,8-3)10-13/h11-12H,6-10H2,1-5H3/q+1/t11?,12?,14-/m0/s1.
What are the key properties of (1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium?
(1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium has a molecular weight of 199.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-butan-2-yl-1,5-diethyl-1-methylimidazolidin-1-ium is sourced from PubChem (CID 162289175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).