(1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium

C18H39ClNO+ — CID 158970129

IUPAC(1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium
SMILESCCCCCCCCCCCC(CC(O)CCl)[N+](C)(C)C
InChIInChI=1S/C18H39ClNO/c1-5-6-7-8-9-10-11-12-13-14-17(20(2,3)4)15-18(21)16-19/h17-18,21H,5-16H2,1-4H3/q+1
InChIKeyJNRYVURFGOVSSG-UHFFFAOYSA-N
MW320.97 g/mol
LogP4.97
Rot. Bonds14

About (1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium

(1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium (PubChem CID 158970129) has the molecular formula C18H39ClNO+ and a molecular weight of 320.97 g/mol. Its IUPAC name is (1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium.

Molecular Properties

Compound Name(1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium
PubChem CID158970129
Molecular FormulaC18H39ClNO+
Molecular Weight320.97 g/mol
Exact Mass320.27
IUPAC Name(1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium
SMILESCCCCCCCCCCCC(CC(O)CCl)[N+](C)(C)C
InChIInChI=1S/C18H39ClNO/c1-5-6-7-8-9-10-11-12-13-14-17(20(2,3)4)15-18(21)16-19/h17-18,21H,5-16H2,1-4H3/q+1
InChIKeyJNRYVURFGOVSSG-UHFFFAOYSA-N
XLogP4.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.97
LogP ≤ 54.97
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-chlorononadecan-2-ol
CID 54013510
(2R)-1-chlorooctan-2-ol
CID 12575177
trimethyl(octadecan-9-yl)azanium chloride
CID 86184812
1-hydroxyicosan-2-yl(trimethyl)azanium
CID 122612180
1-chloro-4-(dimethylamino)henicosan-2-ol
CID 87772993
decan-5-yl(trimethyl)azanium
CID 71390285
docosan-3-yl(trimethyl)azanium chloride
CID 87279743
4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide
CID 173086474
hentriacontane-14,16-diol
CID 87514654
(7S,9R)-tetratriacontane-7,9-diol
CID 165357894
(6S,8S)-heptacosane-6,8-diol
CID 10693038
triacontane-6,8-diol
CID 85096450

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium?
The IUPAC name of (1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium (CID 158970129) is (1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium.
What is the SMILES notation for (1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium?
The canonical SMILES for (1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium is CCCCCCCCCCCC(CC(O)CCl)[N+](C)(C)C.
What is the InChIKey of (1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium?
The InChIKey is JNRYVURFGOVSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39ClNO/c1-5-6-7-8-9-10-11-12-13-14-17(20(2,3)4)15-18(21)16-19/h17-18,21H,5-16H2,1-4H3/q+1.
What are the key properties of (1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium?
(1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium has a molecular weight of 320.97 g/mol, XLogP of 4.97, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium is sourced from PubChem (CID 158970129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).