didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium

C38H76NO2+ — CID 175488386

IUPACdidodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium
SMILESC=CC(=O)OCCC(CCCCCCC)[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C38H76NO2/c1-6-10-13-16-18-20-22-24-27-30-34-39(5,35-31-28-25-23-21-19-17-14-11-7-2)37(32-29-26-15-12-8-3)33-36-41-38(40)9-4/h9,37H,4,6-8,10-36H2,1-3,5H3/q+1
InChIKeyBNTKSUOECIPJOG-UHFFFAOYSA-N
MW579.03 g/mol
LogP12.12
Rot. Bonds33

About didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium

didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium (PubChem CID 175488386) has the molecular formula C38H76NO2+ and a molecular weight of 579.03 g/mol. Its IUPAC name is didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium.

Molecular Properties

Compound Namedidodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium
PubChem CID175488386
Molecular FormulaC38H76NO2+
Molecular Weight579.03 g/mol
Exact Mass578.59
IUPAC Namedidodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium
SMILESC=CC(=O)OCCC(CCCCCCC)[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C38H76NO2/c1-6-10-13-16-18-20-22-24-27-30-34-39(5,35-31-28-25-23-21-19-17-14-11-7-2)37(32-29-26-15-12-8-3)33-36-41-38(40)9-4/h9,37H,4,6-8,10-36H2,1-3,5H3/q+1
InChIKeyBNTKSUOECIPJOG-UHFFFAOYSA-N
XLogP12.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.03
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium 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

butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium
CID 175488333
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
3-hydroxyheptadecyl prop-2-enoate
CID 89438234
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
dimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium
CID 156705061
3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate
CID 159209362
dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141141400
methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide
CID 164853911
heptatriacontan-19-yl-methyl-dioctadecylazanium
CID 174891998
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669

Frequently Asked Questions

What is the IUPAC name of didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium?
The IUPAC name of didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium (CID 175488386) is didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium.
What is the SMILES notation for didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium?
The canonical SMILES for didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium is C=CC(=O)OCCC(CCCCCCC)[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium?
The InChIKey is BNTKSUOECIPJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76NO2/c1-6-10-13-16-18-20-22-24-27-30-34-39(5,35-31-28-25-23-21-19-17-14-11-7-2)37(32-29-26-15-12-8-3)33-36-41-38(40)9-4/h9,37H,4,6-8,10-36H2,1-3,5H3/q+1.
What are the key properties of didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium?
didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium has a molecular weight of 579.03 g/mol, XLogP of 12.12, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium is sourced from PubChem (CID 175488386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).