2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium

C35H70NO5+ — CID 175557183

IUPAC2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium
SMILESCCCCCCCCCCCCCC(=O)O[N+](CCC)(OC(=O)CCCCCCCCCCCCC)C(C)(O)CC
InChIInChI=1S/C35H70NO5/c1-6-10-12-14-16-18-20-22-24-26-28-30-33(37)40-36(32-8-3,35(5,39)9-4)41-34(38)31-29-27-25-23-21-19-17-15-13-11-7-2/h39H,6-32H2,1-5H3/q+1
InChIKeyMYPRFICAZPZWOX-UHFFFAOYSA-N
MW584.95 g/mol
LogP10.65
Rot. Bonds30

About 2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium

2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium (PubChem CID 175557183) has the molecular formula C35H70NO5+ and a molecular weight of 584.95 g/mol. Its IUPAC name is 2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium.

Molecular Properties

Compound Name2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium
PubChem CID175557183
Molecular FormulaC35H70NO5+
Molecular Weight584.95 g/mol
Exact Mass584.52
IUPAC Name2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium
SMILESCCCCCCCCCCCCCC(=O)O[N+](CCC)(OC(=O)CCCCCCCCCCCCC)C(C)(O)CC
InChIInChI=1S/C35H70NO5/c1-6-10-12-14-16-18-20-22-24-26-28-30-33(37)40-36(32-8-3,35(5,39)9-4)41-34(38)31-29-27-25-23-21-19-17-15-13-11-7-2/h39H,6-32H2,1-5H3/q+1
InChIKeyMYPRFICAZPZWOX-UHFFFAOYSA-N
XLogP10.65
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 ≤ 510.65
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tri(hexanoyloxy)-propylazanium
CID 151860361
dodecanoyl dodecanoate;sulfane
CID 174888621
tert-butyl octacosanoate
CID 174872722
[2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium
CID 175442444
hexanoyl sulfite
CID 174493276
tert-butyl decanoate;hydrochloride
CID 172828660
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium?
The IUPAC name of 2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium (CID 175557183) is 2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium.
What is the SMILES notation for 2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium?
The canonical SMILES for 2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium is CCCCCCCCCCCCCC(=O)O[N+](CCC)(OC(=O)CCCCCCCCCCCCC)C(C)(O)CC.
What is the InChIKey of 2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium?
The InChIKey is MYPRFICAZPZWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70NO5/c1-6-10-12-14-16-18-20-22-24-26-28-30-33(37)40-36(32-8-3,35(5,39)9-4)41-34(38)31-29-27-25-23-21-19-17-15-13-11-7-2/h39H,6-32H2,1-5H3/q+1.
What are the key properties of 2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium?
2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium has a molecular weight of 584.95 g/mol, XLogP of 10.65, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium is sourced from PubChem (CID 175557183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).