3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide

C40H80N4O — CID 19351681

IUPAC3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide
SMILESCCCCCCCC/C=C/CCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCN=C(N)N
InChIInChI=1S/C40H80N4O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-44(39(45)35-36-43-40(41)42)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-38H2,1-2H3,(H4,41,42,43)/b19-17+
InChIKeyDDVJGJCYLAGFDS-HTXNQAPBSA-N
MW633.11 g/mol
LogP11.78
Rot. Bonds36

About 3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide

3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide (PubChem CID 19351681) has the molecular formula C40H80N4O and a molecular weight of 633.11 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide
PubChem CID19351681
Molecular FormulaC40H80N4O
Molecular Weight633.11 g/mol
Exact Mass632.63
IUPAC Name3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide
SMILESCCCCCCCC/C=C/CCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCN=C(N)N
InChIInChI=1S/C40H80N4O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-44(39(45)35-36-43-40(41)42)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-38H2,1-2H3,(H4,41,42,43)/b19-17+
InChIKeyDDVJGJCYLAGFDS-HTXNQAPBSA-N
XLogP11.78
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.11
LogP ≤ 511.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide?
The IUPAC name of 3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide (CID 19351681) is 3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide.
What is the SMILES notation for 3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide?
The canonical SMILES for 3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide is CCCCCCCC/C=C/CCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCN=C(N)N.
What is the InChIKey of 3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide?
The InChIKey is DDVJGJCYLAGFDS-HTXNQAPBSA-N. The full InChI is InChI=1S/C40H80N4O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-44(39(45)35-36-43-40(41)42)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-38H2,1-2H3,(H4,41,42,43)/b19-17+.
What are the key properties of 3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide?
3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide has a molecular weight of 633.11 g/mol, XLogP of 11.78, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide is sourced from PubChem (CID 19351681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).