(Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide

C40H77N3O2 — CID 5467178

IUPAC(Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCN(CCN)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H77N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)42-36-38-43(37-35-41)40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38,41H2,1-2H3,(H,42,44)/b19-17-,20-18-
InChIKeyCWTWBRORAOXVRW-CLFAGFIQSA-N
MW632.08 g/mol
LogP10.96
Rot. Bonds35

About (Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide

(Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide (PubChem CID 5467178) has the molecular formula C40H77N3O2 and a molecular weight of 632.08 g/mol. Its IUPAC name is (Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide
PubChem CID5467178
Molecular FormulaC40H77N3O2
Molecular Weight632.08 g/mol
Exact Mass631.60
IUPAC Name(Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCN(CCN)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H77N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)42-36-38-43(37-35-41)40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38,41H2,1-2H3,(H,42,44)/b19-17-,20-18-
InChIKeyCWTWBRORAOXVRW-CLFAGFIQSA-N
XLogP10.96
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.08
LogP ≤ 510.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide (CID 5467178) is (Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCCN(CCN)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide?
The InChIKey is CWTWBRORAOXVRW-CLFAGFIQSA-N. The full InChI is InChI=1S/C40H77N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)42-36-38-43(37-35-41)40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38,41H2,1-2H3,(H,42,44)/b19-17-,20-18-.
What are the key properties of (Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide?
(Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide has a molecular weight of 632.08 g/mol, XLogP of 10.96, 35 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide is sourced from PubChem (CID 5467178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).