(3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride

C15H27Cl2NO — CID 139996766

IUPAC(3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](CC=C)(CC(O)CCl)C1CCCCC1.[Cl-]
InChIInChI=1S/C15H27ClNO.ClH/c1-3-10-17(11-4-2,13-15(18)12-16)14-8-6-5-7-9-14;/h3-4,14-15,18H,1-2,5-13H2;1H/q+1;/p-1
InChIKeyGVTUPZYZCDIPPX-UHFFFAOYSA-M
MW308.29 g/mol
LogP0.11
Rot. Bonds8

About (3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride

(3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride (PubChem CID 139996766) has the molecular formula C15H27Cl2NO and a molecular weight of 308.29 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride
PubChem CID139996766
Molecular FormulaC15H27Cl2NO
Molecular Weight308.29 g/mol
Exact Mass307.15
IUPAC Name(3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](CC=C)(CC(O)CCl)C1CCCCC1.[Cl-]
InChIInChI=1S/C15H27ClNO.ClH/c1-3-10-17(11-4-2,13-15(18)12-16)14-8-6-5-7-9-14;/h3-4,14-15,18H,1-2,5-13H2;1H/q+1;/p-1
InChIKeyGVTUPZYZCDIPPX-UHFFFAOYSA-M
XLogP0.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.11
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride?
The IUPAC name of (3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride (CID 139996766) is (3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride.
What is the SMILES notation for (3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride?
The canonical SMILES for (3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride is C=CC[N+](CC=C)(CC(O)CCl)C1CCCCC1.[Cl-].
What is the InChIKey of (3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride?
The InChIKey is GVTUPZYZCDIPPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H27ClNO.ClH/c1-3-10-17(11-4-2,13-15(18)12-16)14-8-6-5-7-9-14;/h3-4,14-15,18H,1-2,5-13H2;1H/q+1;/p-1.
What are the key properties of (3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride?
(3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride has a molecular weight of 308.29 g/mol, XLogP of 0.11, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl)-cyclohexyl-bis(prop-2-enyl)azanium chloride is sourced from PubChem (CID 139996766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).