(4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C32H47N3O2 — CID 129157094

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESC=N/C=C\C=C(/C)C(=O)NCCN(C)C(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C32H47N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-31(36)35(4)29-28-34-32(37)30(2)25-24-27-33-3/h6-7,9-10,12-13,15-16,18-19,21-22,24-25,27H,3,5,8,11,14,17,20,23,26,28-29H2,1-2,4H3,(H,34,37)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,27-24-,30-25+
InChIKeyQJFGTOUJYDAELW-VRESSPHOSA-N
MW505.75 g/mol
LogP7.20
Rot. Bonds20

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 129157094) has the molecular formula C32H47N3O2 and a molecular weight of 505.75 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID129157094
Molecular FormulaC32H47N3O2
Molecular Weight505.75 g/mol
Exact Mass505.37
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESC=N/C=C\C=C(/C)C(=O)NCCN(C)C(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C32H47N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-31(36)35(4)29-28-34-32(37)30(2)25-24-27-33-3/h6-7,9-10,12-13,15-16,18-19,21-22,24-25,27H,3,5,8,11,14,17,20,23,26,28-29H2,1-2,4H3,(H,34,37)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,27-24-,30-25+
InChIKeyQJFGTOUJYDAELW-VRESSPHOSA-N
XLogP7.20
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.75
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide with MolForge

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Related Compounds

tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]carbamate
CID 86639146
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-hydroxyethyl)-N-methyldocosa-4,7,10,13,16,19-hexaenamide
CID 155528722
N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]pyridine-3-carboxamide
CID 72550726
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
(5Z,8Z,11E)-tetradeca-5,8,11-trien-2-one
CID 91747987
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
(4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122651975
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072
(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 151038001

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 129157094) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is C=N/C=C\C=C(/C)C(=O)NCCN(C)C(=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-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is QJFGTOUJYDAELW-VRESSPHOSA-N. The full InChI is InChI=1S/C32H47N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-31(36)35(4)29-28-34-32(37)30(2)25-24-27-33-3/h6-7,9-10,12-13,15-16,18-19,21-22,24-25,27H,3,5,8,11,14,17,20,23,26,28-29H2,1-2,4H3,(H,34,37)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,27-24-,30-25+.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 505.75 g/mol, XLogP of 7.20, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 129157094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).