5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine

C18H21N — CID 146651690

IUPAC5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine
SMILESC=C/C=C\C(=C)C1C=NC=C(/C=C\C=C)C1/C=C\C
InChIInChI=1S/C18H21N/c1-5-8-11-15(4)18-14-19-13-16(12-9-6-2)17(18)10-7-3/h5-14,17-18H,1-2,4H2,3H3/b10-7-,11-8-,12-9-
InChIKeyBJPLVPKFKOIQJY-MDBXUZFLSA-N
MW251.37 g/mol
LogP4.80
Rot. Bonds6

About 5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine

5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine (PubChem CID 146651690) has the molecular formula C18H21N and a molecular weight of 251.37 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine
PubChem CID146651690
Molecular FormulaC18H21N
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine
SMILESC=C/C=C\C(=C)C1C=NC=C(/C=C\C=C)C1/C=C\C
InChIInChI=1S/C18H21N/c1-5-8-11-15(4)18-14-19-13-16(12-9-6-2)17(18)10-7-3/h5-14,17-18H,1-2,4H2,3H3/b10-7-,11-8-,12-9-
InChIKeyBJPLVPKFKOIQJY-MDBXUZFLSA-N
XLogP4.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine (CID 146651690) is 5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine is C=C/C=C\C(=C)C1C=NC=C(/C=C\C=C)C1/C=C\C.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine?
The InChIKey is BJPLVPKFKOIQJY-MDBXUZFLSA-N. The full InChI is InChI=1S/C18H21N/c1-5-8-11-15(4)18-14-19-13-16(12-9-6-2)17(18)10-7-3/h5-14,17-18H,1-2,4H2,3H3/b10-7-,11-8-,12-9-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine?
5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine has a molecular weight of 251.37 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-[(Z)-prop-1-enyl]-3,4-dihydropyridine is sourced from PubChem (CID 146651690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).