(2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol

C12H25N2O+ — CID 102230967

IUPAC(2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol
SMILESCC(C)[C@@H](CO)N1C=[N+](C)[C@@H](C(C)C)C1
InChIInChI=1S/C12H25N2O/c1-9(2)11-6-14(8-13(11)5)12(7-15)10(3)4/h8-12,15H,6-7H2,1-5H3/q+1/t11-,12-/m1/s1
InChIKeyNXKZFYWODGHTKC-VXGBXAGGSA-N
MW213.34 g/mol
LogP1.01
Rot. Bonds4

About (2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol

(2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol (PubChem CID 102230967) has the molecular formula C12H25N2O+ and a molecular weight of 213.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol
PubChem CID102230967
Molecular FormulaC12H25N2O+
Molecular Weight213.34 g/mol
Exact Mass213.20
IUPAC Name(2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol
SMILESCC(C)[C@@H](CO)N1C=[N+](C)[C@@H](C(C)C)C1
InChIInChI=1S/C12H25N2O/c1-9(2)11-6-14(8-13(11)5)12(7-15)10(3)4/h8-12,15H,6-7H2,1-5H3/q+1/t11-,12-/m1/s1
InChIKeyNXKZFYWODGHTKC-VXGBXAGGSA-N
XLogP1.01
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
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 (2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol (CID 102230967) is (2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol is CC(C)[C@@H](CO)N1C=[N+](C)[C@@H](C(C)C)C1.
What is the InChIKey of (2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol?
The InChIKey is NXKZFYWODGHTKC-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H25N2O/c1-9(2)11-6-14(8-13(11)5)12(7-15)10(3)4/h8-12,15H,6-7H2,1-5H3/q+1/t11-,12-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol?
(2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol has a molecular weight of 213.34 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4S)-3-methyl-4-propan-2-yl-4,5-dihydroimidazol-3-ium-1-yl]butan-1-ol is sourced from PubChem (CID 102230967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).