N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine

C22H32N2 — CID 123899882

IUPACN-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine
SMILESC=CCC(C1=CCCC=N1)=C(C=CC)CC(C)/C(C)=C(C)/N=C/C
InChIInChI=1S/C22H32N2/c1-7-12-20(16-17(4)18(5)19(6)23-9-3)21(13-8-2)22-14-10-11-15-24-22/h7-9,12,14-15,17H,2,10-11,13,16H2,1,3-6H3/b12-7?,19-18+,21-20?,23-9+
InChIKeyAPCNSSDVSNMGJH-NXVKTOIJSA-N
MW324.51 g/mol
LogP6.59
Rot. Bonds8

About N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine

N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine (PubChem CID 123899882) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine.

Molecular Properties

Compound NameN-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine
PubChem CID123899882
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC NameN-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine
SMILESC=CCC(C1=CCCC=N1)=C(C=CC)CC(C)/C(C)=C(C)/N=C/C
InChIInChI=1S/C22H32N2/c1-7-12-20(16-17(4)18(5)19(6)23-9-3)21(13-8-2)22-14-10-11-15-24-22/h7-9,12,14-15,17H,2,10-11,13,16H2,1,3-6H3/b12-7?,19-18+,21-20?,23-9+
InChIKeyAPCNSSDVSNMGJH-NXVKTOIJSA-N
XLogP6.59
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2E,3Z)-3-[(2,4-dimethylcyclobutyl)methylidene]-2-ethylidenepyridine
CID 71206431
N-[(2Z,4E,6E)-7-methyl-4-(2-methylbutyl)nona-2,4,6,8-tetraen-3-yl]prop-2-en-1-imine
CID 88267020
N-[(2Z,4Z)-6-ethylnona-2,4-dien-5-yl]ethanimine
CID 89186964
(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene
CID 89884030
3-methyl-6-[(4E)-nona-2,4,6-trien-4-yl]-3,4-dihydropyridine
CID 90880500
Ethane;8-methyl-3,4,4a,5-tetrahydroquinoline
CID 91349973
N-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine
CID 91493860
(7-butan-2-yl-8H-cyclohepta[b]pyridin-4-yl)methanamine
CID 91524962
N-(3,5,6-trimethylocta-1,3-dien-2-yl)propan-1-imine
CID 91553754
N-(5-cyclohexa-1,5-dien-1-yl-3-methylhept-1-en-4-yl)ethanimine
CID 118616768
6-[(Z)-but-1-enyl]-4-ethyl-3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-3,4-dihydropyridine
CID 118616845

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine?
The IUPAC name of N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine (CID 123899882) is N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine.
What is the SMILES notation for N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine?
The canonical SMILES for N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine is C=CCC(C1=CCCC=N1)=C(C=CC)CC(C)/C(C)=C(C)/N=C/C.
What is the InChIKey of N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine?
The InChIKey is APCNSSDVSNMGJH-NXVKTOIJSA-N. The full InChI is InChI=1S/C22H32N2/c1-7-12-20(16-17(4)18(5)19(6)23-9-3)21(13-8-2)22-14-10-11-15-24-22/h7-9,12,14-15,17H,2,10-11,13,16H2,1,3-6H3/b12-7?,19-18+,21-20?,23-9+.
What are the key properties of N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine?
N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine has a molecular weight of 324.51 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine is sourced from PubChem (CID 123899882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).