N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide

C38H76N2O2 — CID 20752277

IUPACN,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C38H76N2O2/c1-9-17-23-33(13-5)29-39(30-34(14-6)24-18-10-2)37(41)27-21-22-28-38(42)40(31-35(15-7)25-19-11-3)32-36(16-8)26-20-12-4/h33-36H,9-32H2,1-8H3
InChIKeyYCVLFFGFEBSDMR-UHFFFAOYSA-N
MW593.04 g/mol
LogP11.07
Rot. Bonds29

About N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide

N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide (PubChem CID 20752277) has the molecular formula C38H76N2O2 and a molecular weight of 593.04 g/mol. Its IUPAC name is N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide.

Molecular Properties

Compound NameN,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide
PubChem CID20752277
Molecular FormulaC38H76N2O2
Molecular Weight593.04 g/mol
Exact Mass592.59
IUPAC NameN,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C38H76N2O2/c1-9-17-23-33(13-5)29-39(30-34(14-6)24-18-10-2)37(41)27-21-22-28-38(42)40(31-35(15-7)25-19-11-3)32-36(16-8)26-20-12-4/h33-36H,9-32H2,1-8H3
InChIKeyYCVLFFGFEBSDMR-UHFFFAOYSA-N
XLogP11.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.04
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
CID 91717811
2-chloro-N,N-bis[(2R)-2-ethylhexyl]acetamide
CID 129361637
N,N-bis[(2R)-2-ethylhexyl]-2-[2-[[(2S)-2-ethylhexyl]-[(2R)-2-ethylhexyl]amino]-2-oxoethoxy]acetamide
CID 125400279
bis(2-ethylhexyl)carbamothioic S-acid
CID 25087104
2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid
CID 138501386
2,2-diethyl-N,N,N',N'-tetrakis(2-ethylhexyl)propanediamide
CID 20752249
N-ethyl-N-(2-ethylhexyl)-3-phenylpropanamide
CID 91693865
N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-ethylhexyl)amino]-2-oxoethyl]-N-decyl-5-[di(propan-2-yl)amino]pentanamide
CID 167539364
6-[ethyl(2-ethylbutyl)amino]-6-oxohexanoic acid
CID 43588237
N,N-bis(2-ethylhexyl)-3-(2H-pyran-3-yl)propanamide
CID 141363244
N,N-bis(2-hydroxypropyl)docosanamide
CID 102118847
5-bromo-N-ethyl-N-(2-ethylbutyl)pentanamide
CID 107908425

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide?
The IUPAC name of N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide (CID 20752277) is N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide.
What is the SMILES notation for N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide?
The canonical SMILES for N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide is CCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)N(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide?
The InChIKey is YCVLFFGFEBSDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76N2O2/c1-9-17-23-33(13-5)29-39(30-34(14-6)24-18-10-2)37(41)27-21-22-28-38(42)40(31-35(15-7)25-19-11-3)32-36(16-8)26-20-12-4/h33-36H,9-32H2,1-8H3.
What are the key properties of N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide?
N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide has a molecular weight of 593.04 g/mol, XLogP of 11.07, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide is sourced from PubChem (CID 20752277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).