2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride

C21H44ClNO3 — CID 71418419

IUPAC2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride
SMILESCCCCCCCCCCCCCCCCOC(=O)OCCN(C)C.Cl
InChIInChI=1S/C21H43NO3.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21(23)25-20-18-22(2)3;/h4-20H2,1-3H3;1H
InChIKeyOQXOZYUKKQEKOH-UHFFFAOYSA-N
MW394.04 g/mol
LogP6.60
Rot. Bonds18

About 2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride

2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride (PubChem CID 71418419) has the molecular formula C21H44ClNO3 and a molecular weight of 394.04 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride
PubChem CID71418419
Molecular FormulaC21H44ClNO3
Molecular Weight394.04 g/mol
Exact Mass393.30
IUPAC Name2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride
SMILESCCCCCCCCCCCCCCCCOC(=O)OCCN(C)C.Cl
InChIInChI=1S/C21H43NO3.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21(23)25-20-18-22(2)3;/h4-20H2,1-3H3;1H
InChIKeyOQXOZYUKKQEKOH-UHFFFAOYSA-N
XLogP6.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.04
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl hexadecyl carbonate
CID 71418420
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
CID 91693812
4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
CID 91693814
azane;dioctyl carbonate
CID 174626203
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
[9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate
CID 169026426
ethyl tetradecyl carbonate
CID 6421505

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride?
The IUPAC name of 2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride (CID 71418419) is 2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride?
The canonical SMILES for 2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride is CCCCCCCCCCCCCCCCOC(=O)OCCN(C)C.Cl.
What is the InChIKey of 2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride?
The InChIKey is OQXOZYUKKQEKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO3.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21(23)25-20-18-22(2)3;/h4-20H2,1-3H3;1H.
What are the key properties of 2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride?
2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride has a molecular weight of 394.04 g/mol, XLogP of 6.60, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride is sourced from PubChem (CID 71418419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).