N,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide

C54H104N6O4 — CID 10213146

IUPACN,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)C(CCCCN)NC(=O)CCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C54H104N6O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-47-57-53(63)49(41-35-37-45-55)59-51(61)43-33-34-44-52(62)60-50(42-36-38-46-56)54(64)58-48-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49-50H,3-16,21-48,55-56H2,1-2H3,(H,57,63)(H,58,64)(H,59,61)(H,60,62)/b19-17-,20-18-
InChIKeyREQNEPXNMVWSAS-CLFAGFIQSA-N
MW901.46 g/mol
LogP12.08
Rot. Bonds49

About N,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide

N,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide (PubChem CID 10213146) has the molecular formula C54H104N6O4 and a molecular weight of 901.46 g/mol. Its IUPAC name is N,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide
PubChem CID10213146
Molecular FormulaC54H104N6O4
Molecular Weight901.46 g/mol
Exact Mass900.81
IUPAC NameN,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)C(CCCCN)NC(=O)CCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C54H104N6O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-47-57-53(63)49(41-35-37-45-55)59-51(61)43-33-34-44-52(62)60-50(42-36-38-46-56)54(64)58-48-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49-50H,3-16,21-48,55-56H2,1-2H3,(H,57,63)(H,58,64)(H,59,61)(H,60,62)/b19-17-,20-18-
InChIKeyREQNEPXNMVWSAS-CLFAGFIQSA-N
XLogP12.08
TPSA168.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.46
LogP ≤ 512.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide with MolForge

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Launch Full Analysis

Related Compounds

9-Octadecenamide, N,N'-1,2-ethanediylbis-, (9Z,9'Z)-
CID 66966
N,N-Diethyl-N'-oleoylethylenediamine
CID 5368041
Ethylene dioleamide
CID 6436065
9-Octadecenamide, N-(1-methylethyl)-, (9Z)-
CID 6436377
(Z)-N-[(3R)-2-oxoazepan-3-yl]octadec-9-enamide
CID 11280819
(Z)-N-[(3S)-2-oxoazepan-3-yl]octadec-9-enamide
CID 11292285
(Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide
CID 11748851
9,12-Octadecadienamide, N-(1-methylethyl)-, (Z,Z)-
CID 6444518
(3R,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-3-methylhept-5-en-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 70691873
N-[(2S)-3-cyclohexyl-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide
CID 122194560
Aminoethyloleylamide
CID 15061804
(Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide
CID 57414271

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide?
The IUPAC name of N,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide (CID 10213146) is N,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide.
What is the SMILES notation for N,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide?
The canonical SMILES for N,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide is CCCCCCCC/C=C\CCCCCCCCNC(=O)C(CCCCN)NC(=O)CCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of N,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide?
The InChIKey is REQNEPXNMVWSAS-CLFAGFIQSA-N. The full InChI is InChI=1S/C54H104N6O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-47-57-53(63)49(41-35-37-45-55)59-51(61)43-33-34-44-52(62)60-50(42-36-38-46-56)54(64)58-48-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49-50H,3-16,21-48,55-56H2,1-2H3,(H,57,63)(H,58,64)(H,59,61)(H,60,62)/b19-17-,20-18-.
What are the key properties of N,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide?
N,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide has a molecular weight of 901.46 g/mol, XLogP of 12.08, 49 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[6-amino-1-[[(Z)-octadec-9-enyl]amino]-1-oxohexan-2-yl]hexanediamide is sourced from PubChem (CID 10213146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).