(1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride

C11H21Cl2NO — CID 174720214

IUPAC(1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](C)(CC=C)C(Cl)CC(C)O.[Cl-]
InChIInChI=1S/C11H21ClNO.ClH/c1-5-7-13(4,8-6-2)11(12)9-10(3)14;/h5-6,10-11,14H,1-2,7-9H2,3-4H3;1H/q+1;/p-1
InChIKeyWCVUUOCRMLINMU-UHFFFAOYSA-M
MW254.20 g/mol
LogP-0.86
Rot. Bonds7

About (1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride

(1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride (PubChem CID 174720214) has the molecular formula C11H21Cl2NO and a molecular weight of 254.20 g/mol. Its IUPAC name is (1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Name(1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride
PubChem CID174720214
Molecular FormulaC11H21Cl2NO
Molecular Weight254.20 g/mol
Exact Mass253.10
IUPAC Name(1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](C)(CC=C)C(Cl)CC(C)O.[Cl-]
InChIInChI=1S/C11H21ClNO.ClH/c1-5-7-13(4,8-6-2)11(12)9-10(3)14;/h5-6,10-11,14H,1-2,7-9H2,3-4H3;1H/q+1;/p-1
InChIKeyWCVUUOCRMLINMU-UHFFFAOYSA-M
XLogP-0.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride?
The IUPAC name of (1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride (CID 174720214) is (1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride.
What is the SMILES notation for (1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride?
The canonical SMILES for (1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride is C=CC[N+](C)(CC=C)C(Cl)CC(C)O.[Cl-].
What is the InChIKey of (1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride?
The InChIKey is WCVUUOCRMLINMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21ClNO.ClH/c1-5-7-13(4,8-6-2)11(12)9-10(3)14;/h5-6,10-11,14H,1-2,7-9H2,3-4H3;1H/q+1;/p-1.
What are the key properties of (1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride?
(1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride has a molecular weight of 254.20 g/mol, XLogP of -0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride is sourced from PubChem (CID 174720214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).