3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride

C29H61Cl2NO — CID 171473723

IUPAC3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride
SMILESCCCCCCCCCCCC(CC(C)O)[N+](C)(C)CCC(Cl)CCCCCCCCC.[Cl-]
InChIInChI=1S/C29H61ClNO.ClH/c1-6-8-10-12-14-15-17-19-21-23-29(26-27(3)32)31(4,5)25-24-28(30)22-20-18-16-13-11-9-7-2;/h27-29,32H,6-26H2,1-5H3;1H/q+1;/p-1
InChIKeyQGRXVPZDNIUEKZ-UHFFFAOYSA-M
MW510.72 g/mol
LogP6.27
Rot. Bonds24

About 3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride

3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride (PubChem CID 171473723) has the molecular formula C29H61Cl2NO and a molecular weight of 510.72 g/mol. Its IUPAC name is 3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride.

Molecular Properties

Compound Name3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride
PubChem CID171473723
Molecular FormulaC29H61Cl2NO
Molecular Weight510.72 g/mol
Exact Mass509.41
IUPAC Name3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride
SMILESCCCCCCCCCCCC(CC(C)O)[N+](C)(C)CCC(Cl)CCCCCCCCC.[Cl-]
InChIInChI=1S/C29H61ClNO.ClH/c1-6-8-10-12-14-15-17-19-21-23-29(26-27(3)32)31(4,5)25-24-28(30)22-20-18-16-13-11-9-7-2;/h27-29,32H,6-26H2,1-5H3;1H/q+1;/p-1
InChIKeyQGRXVPZDNIUEKZ-UHFFFAOYSA-M
XLogP6.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.27
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium chloride
CID 22034941
3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate
CID 141204762
3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium
CID 87452231
3-chlorododecyl-diethyl-(2-hydroxypropyl)azanium chloride
CID 87350362
3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride
CID 174608447
dimethyl-nonacosan-13-yl-octadecylazanium chloride
CID 176902314
17-chlorotritriacontane
CID 87852962
dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
6-chloro-4-(diethylamino)pentadecan-2-ol
CID 87350361
6-chloro-4-(dimethylamino)tetradecan-2-ol;hydrochloride
CID 173284024
4-chloropentadecane
CID 63459834
4-chlorotridecane
CID 63460920

Frequently Asked Questions

What is the IUPAC name of 3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride?
The IUPAC name of 3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride (CID 171473723) is 3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride.
What is the SMILES notation for 3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride?
The canonical SMILES for 3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride is CCCCCCCCCCCC(CC(C)O)[N+](C)(C)CCC(Cl)CCCCCCCCC.[Cl-].
What is the InChIKey of 3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride?
The InChIKey is QGRXVPZDNIUEKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H61ClNO.ClH/c1-6-8-10-12-14-15-17-19-21-23-29(26-27(3)32)31(4,5)25-24-28(30)22-20-18-16-13-11-9-7-2;/h27-29,32H,6-26H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride?
3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride has a molecular weight of 510.72 g/mol, XLogP of 6.27, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride is sourced from PubChem (CID 171473723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).