(6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride

C16H33Cl2NO — CID 174608454

IUPAC(6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)C(CC(C)O)CC(Cl)CCCCC.[Cl-]
InChIInChI=1S/C16H33ClNO.ClH/c1-6-8-9-10-15(17)13-16(12-14(3)19)18(4,5)11-7-2;/h7,14-16,19H,2,6,8-13H2,1,3-5H3;1H/q+1;/p-1
InChIKeyQGFNSTZESBHTQV-UHFFFAOYSA-M
MW326.35 g/mol
LogP0.97
Rot. Bonds11

About (6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride

(6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride (PubChem CID 174608454) has the molecular formula C16H33Cl2NO and a molecular weight of 326.35 g/mol. Its IUPAC name is (6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride.

Molecular Properties

Compound Name(6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride
PubChem CID174608454
Molecular FormulaC16H33Cl2NO
Molecular Weight326.35 g/mol
Exact Mass325.19
IUPAC Name(6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)C(CC(C)O)CC(Cl)CCCCC.[Cl-]
InChIInChI=1S/C16H33ClNO.ClH/c1-6-8-9-10-15(17)13-16(12-14(3)19)18(4,5)11-7-2;/h7,14-16,19H,2,6,8-13H2,1,3-5H3;1H/q+1;/p-1
InChIKeyQGFNSTZESBHTQV-UHFFFAOYSA-M
XLogP0.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride?
The IUPAC name of (6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride (CID 174608454) is (6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride.
What is the SMILES notation for (6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride?
The canonical SMILES for (6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride is C=CC[N+](C)(C)C(CC(C)O)CC(Cl)CCCCC.[Cl-].
What is the InChIKey of (6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride?
The InChIKey is QGFNSTZESBHTQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H33ClNO.ClH/c1-6-8-9-10-15(17)13-16(12-14(3)19)18(4,5)11-7-2;/h7,14-16,19H,2,6,8-13H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of (6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride?
(6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride has a molecular weight of 326.35 g/mol, XLogP of 0.97, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride is sourced from PubChem (CID 174608454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).