butyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide

C35H71NO3 — CID 88757270

IUPACbutyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide
SMILESCCCCCCCCCCCCCC(=O)[N+](CCCC)(C(=O)CCCCCCCCCCCCC)C(C)C.[OH-]
InChIInChI=1S/C35H70NO2.H2O/c1-6-9-12-14-16-18-20-22-24-26-28-30-34(37)36(33(4)5,32-11-8-3)35(38)31-29-27-25-23-21-19-17-15-13-10-7-2;/h33H,6-32H2,1-5H3;1H2/q+1;/p-1
InChIKeyIYTJGSLLXYTOLQ-UHFFFAOYSA-M
MW553.96 g/mol
LogP11.29
Rot. Bonds28

About butyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide

butyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide (PubChem CID 88757270) has the molecular formula C35H71NO3 and a molecular weight of 553.96 g/mol. Its IUPAC name is butyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide.

Molecular Properties

Compound Namebutyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide
PubChem CID88757270
Molecular FormulaC35H71NO3
Molecular Weight553.96 g/mol
Exact Mass553.54
IUPAC Namebutyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide
SMILESCCCCCCCCCCCCCC(=O)[N+](CCCC)(C(=O)CCCCCCCCCCCCC)C(C)C.[OH-]
InChIInChI=1S/C35H70NO2.H2O/c1-6-9-12-14-16-18-20-22-24-26-28-30-34(37)36(33(4)5,32-11-8-3)35(38)31-29-27-25-23-21-19-17-15-13-10-7-2;/h33H,6-32H2,1-5H3;1H2/q+1;/p-1
InChIKeyIYTJGSLLXYTOLQ-UHFFFAOYSA-M
XLogP11.29
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.96
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide 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

tributyl(tetradecanoyl)azanium
CID 14993044
tributyl(icosanoyl)azanium bromide
CID 88521917
di(dodecanoyl)-dimethylazanium
CID 46207720
ethyl-tri(octanoyl)azanium
CID 88828447
1-carboxyethyl-di(hexadecanoyl)-methylazanium
CID 175396522
2-methyloctanoyl-tri(octanoyl)azanium
CID 141182974
2-hydroxyethyl-dimethyl-octadecanoylazanium
CID 21145645
azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride
CID 175548166
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
dibutyl-di(octadec-9-enoyl)azanium bromide
CID 173436023
2-hydroxyundecan-4-one
CID 57218315

Frequently Asked Questions

What is the IUPAC name of butyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide?
The IUPAC name of butyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide (CID 88757270) is butyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide.
What is the SMILES notation for butyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide?
The canonical SMILES for butyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide is CCCCCCCCCCCCCC(=O)[N+](CCCC)(C(=O)CCCCCCCCCCCCC)C(C)C.[OH-].
What is the InChIKey of butyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide?
The InChIKey is IYTJGSLLXYTOLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H70NO2.H2O/c1-6-9-12-14-16-18-20-22-24-26-28-30-34(37)36(33(4)5,32-11-8-3)35(38)31-29-27-25-23-21-19-17-15-13-10-7-2;/h33H,6-32H2,1-5H3;1H2/q+1;/p-1.
What are the key properties of butyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide?
butyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide has a molecular weight of 553.96 g/mol, XLogP of 11.29, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide is sourced from PubChem (CID 88757270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).