3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide

C7H14N2O2 — CID 86606382

IUPAC3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide
SMILESC[n+]1ccn(CCCO)c1.[OH-]
InChIInChI=1S/C7H13N2O.H2O/c1-8-4-5-9(7-8)3-2-6-10;/h4-5,7,10H,2-3,6H2,1H3;1H2/q+1;/p-1
InChIKeyHIHKDOVXFAJRHS-UHFFFAOYSA-M
MW158.20 g/mol
LogP-0.48
Rot. Bonds3

About 3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide

3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide (PubChem CID 86606382) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide.

Molecular Properties

Compound Name3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide
PubChem CID86606382
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide
SMILESC[n+]1ccn(CCCO)c1.[OH-]
InChIInChI=1S/C7H13N2O.H2O/c1-8-4-5-9(7-8)3-2-6-10;/h4-5,7,10H,2-3,6H2,1H3;1H2/q+1;/p-1
InChIKeyHIHKDOVXFAJRHS-UHFFFAOYSA-M
XLogP-0.48
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
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 3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide?
The IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide (CID 86606382) is 3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide.
What is the SMILES notation for 3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide?
The canonical SMILES for 3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide is C[n+]1ccn(CCCO)c1.[OH-].
What is the InChIKey of 3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide?
The InChIKey is HIHKDOVXFAJRHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2O.H2O/c1-8-4-5-9(7-8)3-2-6-10;/h4-5,7,10H,2-3,6H2,1H3;1H2/q+1;/p-1.
What are the key properties of 3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide?
3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide has a molecular weight of 158.20 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide is sourced from PubChem (CID 86606382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).