N,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide

C38H78N4O2 — CID 89347828

IUPACN,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide
SMILESCCCCCCCCCCC(CCCCCC(=O)NCCN)C(CCCCCCCCCC)CCCCCC(=O)NCCN
InChIInChI=1S/C38H78N4O2/c1-3-5-7-9-11-13-15-19-25-35(27-21-17-23-29-37(43)41-33-31-39)36(26-20-16-14-12-10-8-6-4-2)28-22-18-24-30-38(44)42-34-32-40/h35-36H,3-34,39-40H2,1-2H3,(H,41,43)(H,42,44)
InChIKeyWHKRTVXUHKRSSJ-UHFFFAOYSA-N
MW623.07 g/mol
LogP9.33
Rot. Bonds35

About N,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide

N,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide (PubChem CID 89347828) has the molecular formula C38H78N4O2 and a molecular weight of 623.07 g/mol. Its IUPAC name is N,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide.

Molecular Properties

Compound NameN,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide
PubChem CID89347828
Molecular FormulaC38H78N4O2
Molecular Weight623.07 g/mol
Exact Mass622.61
IUPAC NameN,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide
SMILESCCCCCCCCCCC(CCCCCC(=O)NCCN)C(CCCCCCCCCC)CCCCCC(=O)NCCN
InChIInChI=1S/C38H78N4O2/c1-3-5-7-9-11-13-15-19-25-35(27-21-17-23-29-37(43)41-33-31-39)36(26-20-16-14-12-10-8-6-4-2)28-22-18-24-30-38(44)42-34-32-40/h35-36H,3-34,39-40H2,1-2H3,(H,41,43)(H,42,44)
InChIKeyWHKRTVXUHKRSSJ-UHFFFAOYSA-N
XLogP9.33
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.07
LogP ≤ 59.33
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
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N-(2-aminoethyl)-7-methyloctanamide
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7-hydroxy-N-[2-(7-hydroxyoctadecanoylamino)ethyl]octadecanamide
CID 57266771
N-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethyl]octanamide
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7-hydroxy-N-octadecyloctadecanamide
CID 57160535
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CID 171117181

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide?
The IUPAC name of N,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide (CID 89347828) is N,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide.
What is the SMILES notation for N,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide?
The canonical SMILES for N,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide is CCCCCCCCCCC(CCCCCC(=O)NCCN)C(CCCCCCCCCC)CCCCCC(=O)NCCN.
What is the InChIKey of N,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide?
The InChIKey is WHKRTVXUHKRSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78N4O2/c1-3-5-7-9-11-13-15-19-25-35(27-21-17-23-29-37(43)41-33-31-39)36(26-20-16-14-12-10-8-6-4-2)28-22-18-24-30-38(44)42-34-32-40/h35-36H,3-34,39-40H2,1-2H3,(H,41,43)(H,42,44).
What are the key properties of N,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide?
N,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide has a molecular weight of 623.07 g/mol, XLogP of 9.33, 35 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)-7,8-didecyltetradecanediamide is sourced from PubChem (CID 89347828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).