N,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide

C40H82N4O2 — CID 58975602

IUPACN,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide
SMILESCCCCCCCCC(CCCCCCCCC(=O)NCCN)C(CCCCCCCC)CCCCCCCCC(=O)NCCN
InChIInChI=1S/C40H82N4O2/c1-3-5-7-9-15-21-27-37(29-23-17-11-13-19-25-31-39(45)43-35-33-41)38(28-22-16-10-8-6-4-2)30-24-18-12-14-20-26-32-40(46)44-36-34-42/h37-38H,3-36,41-42H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyWQBMEXXVBBWCKK-UHFFFAOYSA-N
MW651.12 g/mol
LogP10.11
Rot. Bonds37

About N,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide

N,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide (PubChem CID 58975602) has the molecular formula C40H82N4O2 and a molecular weight of 651.12 g/mol. Its IUPAC name is N,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide.

Molecular Properties

Compound NameN,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide
PubChem CID58975602
Molecular FormulaC40H82N4O2
Molecular Weight651.12 g/mol
Exact Mass650.64
IUPAC NameN,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide
SMILESCCCCCCCCC(CCCCCCCCC(=O)NCCN)C(CCCCCCCC)CCCCCCCCC(=O)NCCN
InChIInChI=1S/C40H82N4O2/c1-3-5-7-9-15-21-27-37(29-23-17-11-13-19-25-31-39(45)43-35-33-41)38(28-22-16-10-8-6-4-2)30-24-18-12-14-20-26-32-40(46)44-36-34-42/h37-38H,3-36,41-42H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyWQBMEXXVBBWCKK-UHFFFAOYSA-N
XLogP10.11
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.12
LogP ≤ 510.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(2-aminoethylamino)-2-oxoethyl]heptadecanamide
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N-[2-(2-aminoethylamino)ethyl]heptadecanamide
CID 13469785
N-[2-(2-aminoethylamino)ethyl]nonanamide
CID 11959333
N-(2-aminoethyl)-7-methyloctanamide
CID 145373236
7-hydroxy-N-[2-(7-hydroxyoctadecanoylamino)ethyl]octadecanamide
CID 57266771
N-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethyl]octanamide
CID 71344394
7-hydroxy-N-octadecyloctadecanamide
CID 57160535
N-[2-(2-aminoethylamino)ethyl]dodecanamide;dihydrobromide
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N-(4-aminobutyl)tetracosanamide
CID 171117181

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide?
The IUPAC name of N,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide (CID 58975602) is N,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide.
What is the SMILES notation for N,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide?
The canonical SMILES for N,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide is CCCCCCCCC(CCCCCCCCC(=O)NCCN)C(CCCCCCCC)CCCCCCCCC(=O)NCCN.
What is the InChIKey of N,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide?
The InChIKey is WQBMEXXVBBWCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82N4O2/c1-3-5-7-9-15-21-27-37(29-23-17-11-13-19-25-31-39(45)43-35-33-41)38(28-22-16-10-8-6-4-2)30-24-18-12-14-20-26-32-40(46)44-36-34-42/h37-38H,3-36,41-42H2,1-2H3,(H,43,45)(H,44,46).
What are the key properties of N,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide?
N,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide has a molecular weight of 651.12 g/mol, XLogP of 10.11, 37 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide is sourced from PubChem (CID 58975602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).