2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile

C20H19N4O2+ — CID 72714638

IUPAC2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile
SMILESCOc1ccc(C(=O)C(C=C(C#N)C#N)[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H19N4O2/c1-23(2)17-8-10-24(11-9-17)19(12-15(13-21)14-22)20(25)16-4-6-18(26-3)7-5-16/h4-12,19H,1-3H3/q+1
InChIKeyTUFCNZDOMXRTDZ-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.45
Rot. Bonds6

About 2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile

2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile (PubChem CID 72714638) has the molecular formula C20H19N4O2+ and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile
PubChem CID72714638
Molecular FormulaC20H19N4O2+
Molecular Weight347.40 g/mol
Exact Mass347.15
IUPAC Name2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile
SMILESCOc1ccc(C(=O)C(C=C(C#N)C#N)[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H19N4O2/c1-23(2)17-8-10-24(11-9-17)19(12-15(13-21)14-22)20(25)16-4-6-18(26-3)7-5-16/h4-12,19H,1-3H3/q+1
InChIKeyTUFCNZDOMXRTDZ-UHFFFAOYSA-N
XLogP2.45
TPSA81.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone
CID 10637436
2-[4-(dimethylamino)phenyl]-2-hydroxy-1-(4-methoxyphenyl)ethanone
CID 23319775
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
N-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
CID 175672875
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
(3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide
CID 101399645
4-(dimethylamino)-N-(4-methoxyphenyl)benzamide
CID 867710
2-(4-methoxybenzoyl)-4-oxopentanenitrile
CID 178031492
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
3-(dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 54607588
(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile?
The IUPAC name of 2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile (CID 72714638) is 2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile?
The canonical SMILES for 2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile is COc1ccc(C(=O)C(C=C(C#N)C#N)[n+]2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile?
The InChIKey is TUFCNZDOMXRTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N4O2/c1-23(2)17-8-10-24(11-9-17)19(12-15(13-21)14-22)20(25)16-4-6-18(26-3)7-5-16/h4-12,19H,1-3H3/q+1.
What are the key properties of 2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile?
2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile has a molecular weight of 347.40 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile is sourced from PubChem (CID 72714638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).