N,N'-bis[5-amino-6-[[(Z)-octadec-9-enyl]amino]-6-oxohexyl]hexanediamide

C54H104N6O4 — CID 10191282

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

About N,N'-bis[5-amino-6-[[(Z)-octadec-9-enyl]amino]-6-oxohexyl]hexanediamide

N,N'-bis[5-amino-6-[[(Z)-octadec-9-enyl]amino]-6-oxohexyl]hexanediamide (PubChem CID 10191282) has the molecular formula C54H104N6O4 and a molecular weight of 901.46 g/mol. Its IUPAC name is N,N'-bis[5-amino-6-[[(Z)-octadec-9-enyl]amino]-6-oxohexyl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[5-amino-6-[[(Z)-octadec-9-enyl]amino]-6-oxohexyl]hexanediamide
PubChem CID10191282
Molecular FormulaC54H104N6O4
Molecular Weight901.46 g/mol
Exact Mass900.81
IUPAC NameN,N'-bis[5-amino-6-[[(Z)-octadec-9-enyl]amino]-6-oxohexyl]hexanediamide
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)C(N)CCCCNC(=O)CCCCC(=O)NCCCCC(N)C(=O)NCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C54H104N6O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-47-59-53(63)49(55)41-35-39-45-57-51(61)43-33-34-44-52(62)58-46-40-36-42-50(56)54(64)60-48-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49-50H,3-16,21-48,55-56H2,1-2H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)/b19-17-,20-18-
InChIKeyQWMXWJGSTYIMAY-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'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[5-amino-6-[[(Z)-octadec-9-enyl]amino]-6-oxohexyl]hexanediamide?
The IUPAC name of N,N'-bis[5-amino-6-[[(Z)-octadec-9-enyl]amino]-6-oxohexyl]hexanediamide (CID 10191282) is N,N'-bis[5-amino-6-[[(Z)-octadec-9-enyl]amino]-6-oxohexyl]hexanediamide.
What is the SMILES notation for N,N'-bis[5-amino-6-[[(Z)-octadec-9-enyl]amino]-6-oxohexyl]hexanediamide?
The canonical SMILES for N,N'-bis[5-amino-6-[[(Z)-octadec-9-enyl]amino]-6-oxohexyl]hexanediamide is CCCCCCCC/C=C\CCCCCCCCNC(=O)C(N)CCCCNC(=O)CCCCC(=O)NCCCCC(N)C(=O)NCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of N,N'-bis[5-amino-6-[[(Z)-octadec-9-enyl]amino]-6-oxohexyl]hexanediamide?
The InChIKey is QWMXWJGSTYIMAY-CLFAGFIQSA-N. The full InChI is InChI=1S/C54H104N6O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-47-59-53(63)49(55)41-35-39-45-57-51(61)43-33-34-44-52(62)58-46-40-36-42-50(56)54(64)60-48-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49-50H,3-16,21-48,55-56H2,1-2H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)/b19-17-,20-18-.
What are the key properties of N,N'-bis[5-amino-6-[[(Z)-octadec-9-enyl]amino]-6-oxohexyl]hexanediamide?
N,N'-bis[5-amino-6-[[(Z)-octadec-9-enyl]amino]-6-oxohexyl]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[5-amino-6-[[(Z)-octadec-9-enyl]amino]-6-oxohexyl]hexanediamide is sourced from PubChem (CID 10191282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).