ethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine

C23H34N2 — CID 143017177

IUPACethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine
SMILESC=C(/C=C1\CC=CC(C)C=N1)C(=C)/C=C1/N=CC=CC1C.CC.CC
InChIInChI=1S/C19H22N2.2C2H6/c1-14-7-5-9-18(21-13-14)11-16(3)17(4)12-19-15(2)8-6-10-20-19;2*1-2/h5-8,10-15H,3-4,9H2,1-2H3;2*1-2H3/b18-11+,19-12+;;
InChIKeyMYLAVSZPUSCOEW-IZJQDONGSA-N
MW338.54 g/mol
LogP6.86
Rot. Bonds3

About ethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine

ethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine (PubChem CID 143017177) has the molecular formula C23H34N2 and a molecular weight of 338.54 g/mol. Its IUPAC name is ethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine.

Molecular Properties

Compound Nameethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine
PubChem CID143017177
Molecular FormulaC23H34N2
Molecular Weight338.54 g/mol
Exact Mass338.27
IUPAC Nameethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine
SMILESC=C(/C=C1\CC=CC(C)C=N1)C(=C)/C=C1/N=CC=CC1C.CC.CC
InChIInChI=1S/C19H22N2.2C2H6/c1-14-7-5-9-18(21-13-14)11-16(3)17(4)12-19-15(2)8-6-10-20-19;2*1-2/h5-8,10-15H,3-4,9H2,1-2H3;2*1-2H3/b18-11+,19-12+;;
InChIKeyMYLAVSZPUSCOEW-IZJQDONGSA-N
XLogP6.86
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine?
The IUPAC name of ethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine (CID 143017177) is ethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine.
What is the SMILES notation for ethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine?
The canonical SMILES for ethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine is C=C(/C=C1\CC=CC(C)C=N1)C(=C)/C=C1/N=CC=CC1C.CC.CC.
What is the InChIKey of ethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine?
The InChIKey is MYLAVSZPUSCOEW-IZJQDONGSA-N. The full InChI is InChI=1S/C19H22N2.2C2H6/c1-14-7-5-9-18(21-13-14)11-16(3)17(4)12-19-15(2)8-6-10-20-19;2*1-2/h5-8,10-15H,3-4,9H2,1-2H3;2*1-2H3/b18-11+,19-12+;;.
What are the key properties of ethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine?
ethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine has a molecular weight of 338.54 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-6-methyl-2-[2-methylidene-3-[(E)-(3-methyl-3H-pyridin-2-ylidene)methyl]but-3-enylidene]-3,6-dihydroazepine is sourced from PubChem (CID 143017177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).