(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C31H49N3O2 — CID 58348952

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESC/C=C/C(=O)NCCN(C)CCNC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C31H49N3O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-31(36)33-27-29-34(3)28-26-32-30(35)24-5-2/h5-7,9-10,12-13,15-16,18-19,21-22,24H,4,8,11,14,17,20,23,25-29H2,1-3H3,(H,32,35)(H,33,36)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,24-5+
InChIKeyHWAJWASUEHKBNN-AYIYSPOXSA-N
MW495.75 g/mol
LogP6.20
Rot. Bonds21

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 58348952) has the molecular formula C31H49N3O2 and a molecular weight of 495.75 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID58348952
Molecular FormulaC31H49N3O2
Molecular Weight495.75 g/mol
Exact Mass495.38
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESC/C=C/C(=O)NCCN(C)CCNC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C31H49N3O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-31(36)33-27-29-34(3)28-26-32-30(35)24-5-2/h5-7,9-10,12-13,15-16,18-19,21-22,24H,4,8,11,14,17,20,23,25-29H2,1-3H3,(H,32,35)(H,33,36)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,24-5+
InChIKeyHWAJWASUEHKBNN-AYIYSPOXSA-N
XLogP6.20
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.75
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 58348952) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is C/C=C/C(=O)NCCN(C)CCNC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is HWAJWASUEHKBNN-AYIYSPOXSA-N. The full InChI is InChI=1S/C31H49N3O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-31(36)33-27-29-34(3)28-26-32-30(35)24-5-2/h5-7,9-10,12-13,15-16,18-19,21-22,24H,4,8,11,14,17,20,23,25-29H2,1-3H3,(H,32,35)(H,33,36)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,24-5+.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 495.75 g/mol, XLogP of 6.20, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 58348952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).