2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide

C43H84N4O2 — CID 10168874

IUPAC2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)C(N)CCCC(N)C(=O)NCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H84N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-42(48)40(44)36-35-37-41(45)43(49)47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40-41H,3-16,21-39,44-45H2,1-2H3,(H,46,48)(H,47,49)/b19-17-,20-18-
InChIKeyHKHOKGQFKKQRJA-CLFAGFIQSA-N
MW689.17 g/mol
LogP11.12
Rot. Bonds38

About 2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide

2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide (PubChem CID 10168874) has the molecular formula C43H84N4O2 and a molecular weight of 689.17 g/mol. Its IUPAC name is 2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide.

Molecular Properties

Compound Name2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide
PubChem CID10168874
Molecular FormulaC43H84N4O2
Molecular Weight689.17 g/mol
Exact Mass688.66
IUPAC Name2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)C(N)CCCC(N)C(=O)NCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H84N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-42(48)40(44)36-35-37-41(45)43(49)47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40-41H,3-16,21-39,44-45H2,1-2H3,(H,46,48)(H,47,49)/b19-17-,20-18-
InChIKeyHKHOKGQFKKQRJA-CLFAGFIQSA-N
XLogP11.12
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.17
LogP ≤ 511.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide?
The IUPAC name of 2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide (CID 10168874) is 2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide.
What is the SMILES notation for 2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide?
The canonical SMILES for 2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide is CCCCCCCC/C=C\CCCCCCCCNC(=O)C(N)CCCC(N)C(=O)NCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide?
The InChIKey is HKHOKGQFKKQRJA-CLFAGFIQSA-N. The full InChI is InChI=1S/C43H84N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-42(48)40(44)36-35-37-41(45)43(49)47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40-41H,3-16,21-39,44-45H2,1-2H3,(H,46,48)(H,47,49)/b19-17-,20-18-.
What are the key properties of 2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide?
2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide has a molecular weight of 689.17 g/mol, XLogP of 11.12, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide is sourced from PubChem (CID 10168874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).