1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate

C9H22ClNO2 — CID 175241639

IUPAC1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate
SMILESC=CC[N+](C)(C)C(CC)CO.O.[Cl-]
InChIInChI=1S/C9H20NO.ClH.H2O/c1-5-7-10(3,4)9(6-2)8-11;;/h5,9,11H,1,6-8H2,2-4H3;1H;1H2/q+1;;/p-1
InChIKeyLIINELXPIUDOID-UHFFFAOYSA-M
MW211.73 g/mol
LogP-2.80
Rot. Bonds5

About 1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate

1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate (PubChem CID 175241639) has the molecular formula C9H22ClNO2 and a molecular weight of 211.73 g/mol. Its IUPAC name is 1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate.

Molecular Properties

Compound Name1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate
PubChem CID175241639
Molecular FormulaC9H22ClNO2
Molecular Weight211.73 g/mol
Exact Mass211.13
IUPAC Name1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate
SMILESC=CC[N+](C)(C)C(CC)CO.O.[Cl-]
InChIInChI=1S/C9H20NO.ClH.H2O/c1-5-7-10(3,4)9(6-2)8-11;;/h5,9,11H,1,6-8H2,2-4H3;1H;1H2/q+1;;/p-1
InChIKeyLIINELXPIUDOID-UHFFFAOYSA-M
XLogP-2.80
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.73
LogP ≤ 5-2.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride
CID 21429944
tetrakis(1-hydroxybutan-2-yl)azanium
CID 19093157
dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate
CID 141182046
methyl-tris(prop-2-enyl)azanium;chloride;hydrate
CID 139647541
1-hydroxypropyl-methyl-bis(prop-2-enyl)azanium
CID 174856591
dimethyl-pent-3-en-2-yl-prop-2-enylazanium chloride
CID 139964456
2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride
CID 87816796
dimethyl-bis(prop-2-enyl)azanium;polane;chloride
CID 173045035
(1-methoxy-2-oxoethyl)-dimethyl-prop-2-enylazanium chloride
CID 88658219
1,3-dihydroxypropan-2-yl(trimethyl)azanium
CID 21129359
diethyl-(1-hydroxyethyl)-prop-2-enylazanium chloride
CID 175037929
but-1-ene;ethyl-dimethyl-prop-2-enylazanium;chloride
CID 174921131

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate?
The IUPAC name of 1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate (CID 175241639) is 1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate.
What is the SMILES notation for 1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate?
The canonical SMILES for 1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate is C=CC[N+](C)(C)C(CC)CO.O.[Cl-].
What is the InChIKey of 1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate?
The InChIKey is LIINELXPIUDOID-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO.ClH.H2O/c1-5-7-10(3,4)9(6-2)8-11;;/h5,9,11H,1,6-8H2,2-4H3;1H;1H2/q+1;;/p-1.
What are the key properties of 1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate?
1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate has a molecular weight of 211.73 g/mol, XLogP of -2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate is sourced from PubChem (CID 175241639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).