dihexadecyl 2-aminopentanedioate;hydrochloride

C37H74ClNO4 — CID 78067541

IUPACdihexadecyl 2-aminopentanedioate;hydrochloride
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(N)C(=O)OCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C37H73NO4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-36(39)32-31-35(38)37(40)42-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35H,3-34,38H2,1-2H3;1H
InChIKeyWXQRFHDZYNZLOD-UHFFFAOYSA-N
MW632.46 g/mol
LogP11.56
Rot. Bonds34

About dihexadecyl 2-aminopentanedioate;hydrochloride

dihexadecyl 2-aminopentanedioate;hydrochloride (PubChem CID 78067541) has the molecular formula C37H74ClNO4 and a molecular weight of 632.46 g/mol. Its IUPAC name is dihexadecyl 2-aminopentanedioate;hydrochloride.

Molecular Properties

Compound Namedihexadecyl 2-aminopentanedioate;hydrochloride
PubChem CID78067541
Molecular FormulaC37H74ClNO4
Molecular Weight632.46 g/mol
Exact Mass631.53
IUPAC Namedihexadecyl 2-aminopentanedioate;hydrochloride
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(N)C(=O)OCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C37H73NO4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-36(39)32-31-35(38)37(40)42-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35H,3-34,38H2,1-2H3;1H
InChIKeyWXQRFHDZYNZLOD-UHFFFAOYSA-N
XLogP11.56
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.46
LogP ≤ 511.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dihexadecyl 2-aminopentanedioate;hydrochloride 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

dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
heptyl 4-amino-5-oxohexanoate
CID 145221030
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
dodecyl 2-aminododecanoate
CID 175586127

Frequently Asked Questions

What is the IUPAC name of dihexadecyl 2-aminopentanedioate;hydrochloride?
The IUPAC name of dihexadecyl 2-aminopentanedioate;hydrochloride (CID 78067541) is dihexadecyl 2-aminopentanedioate;hydrochloride.
What is the SMILES notation for dihexadecyl 2-aminopentanedioate;hydrochloride?
The canonical SMILES for dihexadecyl 2-aminopentanedioate;hydrochloride is CCCCCCCCCCCCCCCCOC(=O)CCC(N)C(=O)OCCCCCCCCCCCCCCCC.Cl.
What is the InChIKey of dihexadecyl 2-aminopentanedioate;hydrochloride?
The InChIKey is WXQRFHDZYNZLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73NO4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-36(39)32-31-35(38)37(40)42-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35H,3-34,38H2,1-2H3;1H.
What are the key properties of dihexadecyl 2-aminopentanedioate;hydrochloride?
dihexadecyl 2-aminopentanedioate;hydrochloride has a molecular weight of 632.46 g/mol, XLogP of 11.56, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl 2-aminopentanedioate;hydrochloride is sourced from PubChem (CID 78067541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).