2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate

C36H71N3O4 — CID 167224279

IUPAC2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate
SMILESCCCCCCN(CCCCCC)CCOC(=O)CCCCCCCCCN(CCCCCCCCCC=O)CCN=O
InChIInChI=1S/C36H71N3O4/c1-3-5-7-21-30-39(31-22-8-6-4-2)33-35-43-36(41)26-20-16-12-11-14-18-24-29-38(32-27-37-42)28-23-17-13-9-10-15-19-25-34-40/h34H,3-33,35H2,1-2H3
InChIKeyBXXFSZCQOAYDIS-UHFFFAOYSA-N
MW609.98 g/mol
LogP9.50
Rot. Bonds36

About 2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate

2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate (PubChem CID 167224279) has the molecular formula C36H71N3O4 and a molecular weight of 609.98 g/mol. Its IUPAC name is 2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate.

Molecular Properties

Compound Name2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate
PubChem CID167224279
Molecular FormulaC36H71N3O4
Molecular Weight609.98 g/mol
Exact Mass609.54
IUPAC Name2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate
SMILESCCCCCCN(CCCCCC)CCOC(=O)CCCCCCCCCN(CCCCCCCCCC=O)CCN=O
InChIInChI=1S/C36H71N3O4/c1-3-5-7-21-30-39(31-22-8-6-4-2)33-35-43-36(41)26-20-16-12-11-14-18-24-29-38(32-27-37-42)28-23-17-13-9-10-15-19-25-34-40/h34H,3-33,35H2,1-2H3
InChIKeyBXXFSZCQOAYDIS-UHFFFAOYSA-N
XLogP9.50
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.98
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate 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

nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate
CID 171813855
octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate
CID 169229346
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 87792051
2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 171586175
bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate
CID 171586169
ethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate
CID 176681337
butyl 5-[nonyl(2-oxoethyl)amino]pentanoate
CID 168924532
2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
CID 53423503

Frequently Asked Questions

What is the IUPAC name of 2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate?
The IUPAC name of 2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate (CID 167224279) is 2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate.
What is the SMILES notation for 2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate?
The canonical SMILES for 2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate is CCCCCCN(CCCCCC)CCOC(=O)CCCCCCCCCN(CCCCCCCCCC=O)CCN=O.
What is the InChIKey of 2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate?
The InChIKey is BXXFSZCQOAYDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71N3O4/c1-3-5-7-21-30-39(31-22-8-6-4-2)33-35-43-36(41)26-20-16-12-11-14-18-24-29-38(32-27-37-42)28-23-17-13-9-10-15-19-25-34-40/h34H,3-33,35H2,1-2H3.
What are the key properties of 2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate?
2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate has a molecular weight of 609.98 g/mol, XLogP of 9.50, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate is sourced from PubChem (CID 167224279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).