(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol

C15H30N3O+ — CID 11509850

IUPAC(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol
SMILESCCCCn1cc[n+](C)c1CN[C@H](CO)CC(C)C
InChIInChI=1S/C15H30N3O/c1-5-6-7-18-9-8-17(4)15(18)11-16-14(12-19)10-13(2)3/h8-9,13-14,16,19H,5-7,10-12H2,1-4H3/q+1/t14-/m0/s1
InChIKeyQQLFAVJVUWJOPO-AWEZNQCLSA-N
MW268.42 g/mol
LogP1.61
Rot. Bonds9

About (2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol

(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol (PubChem CID 11509850) has the molecular formula C15H30N3O+ and a molecular weight of 268.42 g/mol. Its IUPAC name is (2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol
PubChem CID11509850
Molecular FormulaC15H30N3O+
Molecular Weight268.42 g/mol
Exact Mass268.24
IUPAC Name(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol
SMILESCCCCn1cc[n+](C)c1CN[C@H](CO)CC(C)C
InChIInChI=1S/C15H30N3O/c1-5-6-7-18-9-8-17(4)15(18)11-16-14(12-19)10-13(2)3/h8-9,13-14,16,19H,5-7,10-12H2,1-4H3/q+1/t14-/m0/s1
InChIKeyQQLFAVJVUWJOPO-AWEZNQCLSA-N
XLogP1.61
TPSA41.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol?
The IUPAC name of (2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol (CID 11509850) is (2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for (2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for (2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol is CCCCn1cc[n+](C)c1CN[C@H](CO)CC(C)C.
What is the InChIKey of (2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol?
The InChIKey is QQLFAVJVUWJOPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H30N3O/c1-5-6-7-18-9-8-17(4)15(18)11-16-14(12-19)10-13(2)3/h8-9,13-14,16,19H,5-7,10-12H2,1-4H3/q+1/t14-/m0/s1.
What are the key properties of (2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol?
(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol has a molecular weight of 268.42 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 11509850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).