[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide

C24H21N5O — CID 5022456

IUPAC[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
SMILESCc1cccc[n+]1C1C(c2ccccc2)C(C#N)=C(C(=C=[N-])C#N)NC1(O)C1CC1
InChIInChI=1S/C24H21N5O/c1-16-7-5-6-12-29(16)23-21(17-8-3-2-4-9-17)20(15-27)22(18(13-25)14-26)28-24(23,30)19-10-11-19/h2-9,12,19,21,23,28,30H,10-11H2,1H3
InChIKeyBHQKVVGNCAIGEQ-UHFFFAOYSA-N
MW395.47 g/mol
LogP2.78
Rot. Bonds4

About [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide

[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide (PubChem CID 5022456) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide.

Molecular Properties

Compound Name[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
PubChem CID5022456
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
SMILESCc1cccc[n+]1C1C(c2ccccc2)C(C#N)=C(C(=C=[N-])C#N)NC1(O)C1CC1
InChIInChI=1S/C24H21N5O/c1-16-7-5-6-12-29(16)23-21(17-8-3-2-4-9-17)20(15-27)22(18(13-25)14-26)28-24(23,30)19-10-11-19/h2-9,12,19,21,23,28,30H,10-11H2,1H3
InChIKeyBHQKVVGNCAIGEQ-UHFFFAOYSA-N
XLogP2.78
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
The IUPAC name of [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide (CID 5022456) is [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide.
What is the SMILES notation for [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
The canonical SMILES for [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide is Cc1cccc[n+]1C1C(c2ccccc2)C(C#N)=C(C(=C=[N-])C#N)NC1(O)C1CC1.
What is the InChIKey of [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
The InChIKey is BHQKVVGNCAIGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O/c1-16-7-5-6-12-29(16)23-21(17-8-3-2-4-9-17)20(15-27)22(18(13-25)14-26)28-24(23,30)19-10-11-19/h2-9,12,19,21,23,28,30H,10-11H2,1H3.
What are the key properties of [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide has a molecular weight of 395.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide is sourced from PubChem (CID 5022456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).