(3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide

C20H32N2O — CID 123341356

IUPAC(3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide
SMILES[H]/N=C/C(/C=C(\C)C(=C)/C=C(C)\C=C/CC)C(=O)NCCCCC
InChIInChI=1S/C20H32N2O/c1-6-8-10-12-22-20(23)19(15-21)14-18(5)17(4)13-16(3)11-9-7-2/h9,11,13-15,19,21H,4,6-8,10,12H2,1-3,5H3,(H,22,23)/b11-9-,16-13-,18-14+,21-15+
InChIKeyLEXPYHGQXSQUHB-HCYARPNTSA-N
MW316.49 g/mol
LogP4.97
Rot. Bonds11

About (3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide

(3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide (PubChem CID 123341356) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is (3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide.

Molecular Properties

Compound Name(3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide
PubChem CID123341356
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name(3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide
SMILES[H]/N=C/C(/C=C(\C)C(=C)/C=C(C)\C=C/CC)C(=O)NCCCCC
InChIInChI=1S/C20H32N2O/c1-6-8-10-12-22-20(23)19(15-21)14-18(5)17(4)13-16(3)11-9-7-2/h9,11,13-15,19,21H,4,6-8,10,12H2,1-3,5H3,(H,22,23)/b11-9-,16-13-,18-14+,21-15+
InChIKeyLEXPYHGQXSQUHB-HCYARPNTSA-N
XLogP4.97
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.97
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,6Z)-2-methanimidoyl-4,7-dimethyl-N-(4-methylhexa-4,5-dienyl)-5-methylideneundeca-2,6,8-trienamide
CID 123181264
(3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide
CID 123404493
(3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-propyldodeca-3,6,8-trienamide
CID 123635276
(3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-propylundeca-3,6,8-trienamide
CID 123709616
(3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8,10-tetraenamide
CID 123745978
(Z)-4-ethenyl-N-methyl-6-methyliminohex-4-enamide
CID 130178006
N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide;ethane
CID 143529180
4-amino-N-[(Z)-3-[(Z)-3-iminoprop-1-enyl]hex-3-enyl]butanamide
CID 144920923
(3Z)-2,4,6-trimethyl-N-[(Z)-5-methyliminopent-3-enyl]hepta-3,5-dienamide
CID 145560749
N-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide
CID 175631364
N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide
CID 143529181

Frequently Asked Questions

What is the IUPAC name of (3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide?
The IUPAC name of (3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide (CID 123341356) is (3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide.
What is the SMILES notation for (3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide?
The canonical SMILES for (3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide is [H]/N=C/C(/C=C(\C)C(=C)/C=C(C)\C=C/CC)C(=O)NCCCCC.
What is the InChIKey of (3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide?
The InChIKey is LEXPYHGQXSQUHB-HCYARPNTSA-N. The full InChI is InChI=1S/C20H32N2O/c1-6-8-10-12-22-20(23)19(15-21)14-18(5)17(4)13-16(3)11-9-7-2/h9,11,13-15,19,21H,4,6-8,10,12H2,1-3,5H3,(H,22,23)/b11-9-,16-13-,18-14+,21-15+.
What are the key properties of (3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide?
(3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide has a molecular weight of 316.49 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z,8Z)-2-methanimidoyl-4,7-dimethyl-5-methylidene-N-pentylundeca-3,6,8-trienamide is sourced from PubChem (CID 123341356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).