(3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile

C18H21N3 — CID 146280273

IUPAC(3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile
SMILESC=C/C=C\C1=C(/CC)C(C)/C(C#N)=C(C#N)\C=C/CN1C
InChIInChI=1S/C18H21N3/c1-5-7-10-18-16(6-2)14(3)17(13-20)15(12-19)9-8-11-21(18)4/h5,7-10,14H,1,6,11H2,2-4H3/b9-8-,10-7-,17-15+,18-16-
InChIKeyFZPBEKCYMVGDGT-IQDWXHJMSA-N
MW279.39 g/mol
LogP3.87
Rot. Bonds3

About (3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile

(3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile (PubChem CID 146280273) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is (3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile.

Molecular Properties

Compound Name(3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile
PubChem CID146280273
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name(3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile
SMILESC=C/C=C\C1=C(/CC)C(C)/C(C#N)=C(C#N)\C=C/CN1C
InChIInChI=1S/C18H21N3/c1-5-7-10-18-16(6-2)14(3)17(13-20)15(12-19)9-8-11-21(18)4/h5,7-10,14H,1,6,11H2,2-4H3/b9-8-,10-7-,17-15+,18-16-
InChIKeyFZPBEKCYMVGDGT-IQDWXHJMSA-N
XLogP3.87
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile?
The IUPAC name of (3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile (CID 146280273) is (3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile.
What is the SMILES notation for (3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile?
The canonical SMILES for (3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile is C=C/C=C\C1=C(/CC)C(C)/C(C#N)=C(C#N)\C=C/CN1C.
What is the InChIKey of (3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile?
The InChIKey is FZPBEKCYMVGDGT-IQDWXHJMSA-N. The full InChI is InChI=1S/C18H21N3/c1-5-7-10-18-16(6-2)14(3)17(13-20)15(12-19)9-8-11-21(18)4/h5,7-10,14H,1,6,11H2,2-4H3/b9-8-,10-7-,17-15+,18-16-.
What are the key properties of (3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile?
(3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile is sourced from PubChem (CID 146280273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).