(2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine

C19H22N2 — CID 138649348

IUPAC(2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine
SMILESC=CC(=N\C1=C\C(C)=C/CC#CC1C=C)/C(/C=N/C)=C/C
InChIInChI=1S/C19H22N2/c1-6-16-12-10-9-11-15(4)13-19(16)21-18(8-3)17(7-2)14-20-5/h6-8,11,13-14,16H,1,3,9H2,2,4-5H3/b15-11-,17-7+,19-13+,20-14+,21-18+
InChIKeyGHIQNBWMVNFZCI-BSUZQVJUSA-N
MW278.40 g/mol
LogP4.30
Rot. Bonds5

About (2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine

(2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine (PubChem CID 138649348) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine.

Molecular Properties

Compound Name(2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine
PubChem CID138649348
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name(2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine
SMILESC=CC(=N\C1=C\C(C)=C/CC#CC1C=C)/C(/C=N/C)=C/C
InChIInChI=1S/C19H22N2/c1-6-16-12-10-9-11-15(4)13-19(16)21-18(8-3)17(7-2)14-20-5/h6-8,11,13-14,16H,1,3,9H2,2,4-5H3/b15-11-,17-7+,19-13+,20-14+,21-18+
InChIKeyGHIQNBWMVNFZCI-BSUZQVJUSA-N
XLogP4.30
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.30
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine?
The IUPAC name of (2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine (CID 138649348) is (2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine.
What is the SMILES notation for (2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine?
The canonical SMILES for (2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine is C=CC(=N\C1=C\C(C)=C/CC#CC1C=C)/C(/C=N/C)=C/C.
What is the InChIKey of (2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine?
The InChIKey is GHIQNBWMVNFZCI-BSUZQVJUSA-N. The full InChI is InChI=1S/C19H22N2/c1-6-16-12-10-9-11-15(4)13-19(16)21-18(8-3)17(7-2)14-20-5/h6-8,11,13-14,16H,1,3,9H2,2,4-5H3/b15-11-,17-7+,19-13+,20-14+,21-18+.
What are the key properties of (2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine?
(2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine has a molecular weight of 278.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine is sourced from PubChem (CID 138649348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).