[2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium

C35H70NO5+ — CID 175442444

IUPAC[2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium
SMILESCCCCCCCCCCCCCC(=O)OC(O)(C[N+](C)(C)CCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C35H70NO5/c1-6-9-11-13-15-17-19-21-23-25-27-29-33(37)40-35(39,32-36(4,5)31-8-3)41-34(38)30-28-26-24-22-20-18-16-14-12-10-7-2/h39H,6-32H2,1-5H3/q+1
InChIKeyPVZSAQXQWXCMQI-UHFFFAOYSA-N
MW584.95 g/mol
LogP9.61
Rot. Bonds30

About [2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium

[2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium (PubChem CID 175442444) has the molecular formula C35H70NO5+ and a molecular weight of 584.95 g/mol. Its IUPAC name is [2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium.

Molecular Properties

Compound Name[2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium
PubChem CID175442444
Molecular FormulaC35H70NO5+
Molecular Weight584.95 g/mol
Exact Mass584.52
IUPAC Name[2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium
SMILESCCCCCCCCCCCCCC(=O)OC(O)(C[N+](C)(C)CCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C35H70NO5/c1-6-9-11-13-15-17-19-21-23-25-27-29-33(37)40-35(39,32-36(4,5)31-8-3)41-34(38)30-28-26-24-22-20-18-16-14-12-10-7-2/h39H,6-32H2,1-5H3/q+1
InChIKeyPVZSAQXQWXCMQI-UHFFFAOYSA-N
XLogP9.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.95
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-hydroxy-1-octadecanoyloxypentyl) octadecanoate
CID 175544901
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl octacosanoate
CID 174872722
1,2,3-trihydroxypropan-2-yl hexadecanoate
CID 87428580
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252
1,2-dihydroxypropan-2-yl tetradecanoate
CID 126666152
dimethyl(dioctadecyl)azanium;methyl octadecanoate
CID 19424818
azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate
CID 87187360
dodecanoyl dodecanoate;sulfane
CID 174888621

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium?
The IUPAC name of [2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium (CID 175442444) is [2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium.
What is the SMILES notation for [2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium?
The canonical SMILES for [2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium is CCCCCCCCCCCCCC(=O)OC(O)(C[N+](C)(C)CCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium?
The InChIKey is PVZSAQXQWXCMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70NO5/c1-6-9-11-13-15-17-19-21-23-25-27-29-33(37)40-35(39,32-36(4,5)31-8-3)41-34(38)30-28-26-24-22-20-18-16-14-12-10-7-2/h39H,6-32H2,1-5H3/q+1.
What are the key properties of [2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium?
[2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium has a molecular weight of 584.95 g/mol, XLogP of 9.61, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium is sourced from PubChem (CID 175442444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).