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

C15H30BrN3O — CID 11624413

IUPAC(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol bromide
SMILESCCCCn1cc[n+](C)c1CN[C@H](CO)CC(C)C.[Br-]
InChIInChI=1S/C15H30N3O.BrH/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;1H/q+1;/p-1/t14-;/m0./s1
InChIKeyXOMHMLMIPZHIIS-UQKRIMTDSA-M
MW348.33 g/mol
LogP-1.39
Rot. Bonds9

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

(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol bromide (PubChem CID 11624413) has the molecular formula C15H30BrN3O and a molecular weight of 348.33 g/mol. Its IUPAC name is (2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol bromide.

Molecular Properties

Compound Name(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol bromide
PubChem CID11624413
Molecular FormulaC15H30BrN3O
Molecular Weight348.33 g/mol
Exact Mass347.16
IUPAC Name(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol bromide
SMILESCCCCn1cc[n+](C)c1CN[C@H](CO)CC(C)C.[Br-]
InChIInChI=1S/C15H30N3O.BrH/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;1H/q+1;/p-1/t14-;/m0./s1
InChIKeyXOMHMLMIPZHIIS-UQKRIMTDSA-M
XLogP-1.39
TPSA41.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 5-1.39
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 bromide?
The IUPAC name of (2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol bromide (CID 11624413) is (2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol bromide.
What is the SMILES notation for (2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol bromide?
The canonical SMILES for (2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol bromide is CCCCn1cc[n+](C)c1CN[C@H](CO)CC(C)C.[Br-].
What is the InChIKey of (2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol bromide?
The InChIKey is XOMHMLMIPZHIIS-UQKRIMTDSA-M. The full InChI is InChI=1S/C15H30N3O.BrH/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;1H/q+1;/p-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 bromide?
(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol bromide has a molecular weight of 348.33 g/mol, XLogP of -1.39, 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 bromide is sourced from PubChem (CID 11624413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).