(4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine

C21H26N2 — CID 145180023

IUPAC(4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine
SMILESC=C/C(C)=C\C(=C)/C(C)=N/C(/C(C)=C\C)=c1\nccc\c1=C\C
InChIInChI=1S/C21H26N2/c1-8-15(4)14-17(6)18(7)23-20(16(5)9-2)21-19(10-3)12-11-13-22-21/h8-14H,1,6H2,2-5,7H3/b15-14-,16-9-,19-10-,21-20-,23-18+
InChIKeyATPTVCAVJCJEFM-LQTMIWOSSA-N
MW306.45 g/mol
LogP4.11
Rot. Bonds5

About (4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine

(4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine (PubChem CID 145180023) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine.

Molecular Properties

Compound Name(4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine
PubChem CID145180023
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name(4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine
SMILESC=C/C(C)=C\C(=C)/C(C)=N/C(/C(C)=C\C)=c1\nccc\c1=C\C
InChIInChI=1S/C21H26N2/c1-8-15(4)14-17(6)18(7)23-20(16(5)9-2)21-19(10-3)12-11-13-22-21/h8-14H,1,6H2,2-5,7H3/b15-14-,16-9-,19-10-,21-20-,23-18+
InChIKeyATPTVCAVJCJEFM-LQTMIWOSSA-N
XLogP4.11
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine?
The IUPAC name of (4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine (CID 145180023) is (4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine.
What is the SMILES notation for (4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine?
The canonical SMILES for (4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine is C=C/C(C)=C\C(=C)/C(C)=N/C(/C(C)=C\C)=c1\nccc\c1=C\C.
What is the InChIKey of (4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine?
The InChIKey is ATPTVCAVJCJEFM-LQTMIWOSSA-N. The full InChI is InChI=1S/C21H26N2/c1-8-15(4)14-17(6)18(7)23-20(16(5)9-2)21-19(10-3)12-11-13-22-21/h8-14H,1,6H2,2-5,7H3/b15-14-,16-9-,19-10-,21-20-,23-18+.
What are the key properties of (4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine?
(4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine has a molecular weight of 306.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-[(Z,1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]-2-methylbut-2-enyl]-5-methyl-3-methylidenehepta-4,6-dien-2-imine is sourced from PubChem (CID 145180023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).