(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride

C18H40ClNO2 — CID 86243846

IUPAC(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
SMILESCCCCCCCCCCCCOCC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C18H40NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-21-17-18(20)16-19(2,3)4;/h18,20H,5-17H2,1-4H3;1H/q+1;/p-1
InChIKeyVDQMQWDAVBCFQT-UHFFFAOYSA-M
MW337.98 g/mol
LogP1.00
Rot. Bonds15

About (3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride

(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride (PubChem CID 86243846) has the molecular formula C18H40ClNO2 and a molecular weight of 337.98 g/mol. Its IUPAC name is (3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
PubChem CID86243846
Molecular FormulaC18H40ClNO2
Molecular Weight337.98 g/mol
Exact Mass337.27
IUPAC Name(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
SMILESCCCCCCCCCCCCOCC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C18H40NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-21-17-18(20)16-19(2,3)4;/h18,20H,5-17H2,1-4H3;1H/q+1;/p-1
InChIKeyVDQMQWDAVBCFQT-UHFFFAOYSA-M
XLogP1.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.98
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-3-tetradecoxypropyl)-trimethylazanium chloride
CID 88503365
[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium
CID 100925499
[2-hydroxy-3-(2-tetradecoxyethoxy)propyl]-trimethylazanium
CID 15825767
[2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride
CID 71623864
triethyl-(2-hydroxy-3-tetradecoxypropyl)azanium chloride
CID 71335416
ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride
CID 139898647
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
(2S)-1-octoxybutan-2-ol
CID 88988399
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
1-icosoxybutan-2-ol
CID 58176389
1-fluoro-3-nonoxypropan-2-ol
CID 139708466
1-octadecoxyicosan-2-ol
CID 88758338

Frequently Asked Questions

What is the IUPAC name of (3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride?
The IUPAC name of (3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride (CID 86243846) is (3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride.
What is the SMILES notation for (3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride?
The canonical SMILES for (3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride is CCCCCCCCCCCCOCC(O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of (3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride?
The InChIKey is VDQMQWDAVBCFQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H40NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-21-17-18(20)16-19(2,3)4;/h18,20H,5-17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride?
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride has a molecular weight of 337.98 g/mol, XLogP of 1.00, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride is sourced from PubChem (CID 86243846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).