2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile

C26H21N4O+ — CID 6959063

IUPAC2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2[nH+]c(N)c(C#N)c(C)c2C1=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H20N4O/c1-16-21(24-17(2)23(14-28)26(29)30-25(24)22(16)13-27)12-18-8-10-20(11-9-18)31-15-19-6-4-3-5-7-19/h3-12H,15H2,1-2H3,(H2,29,30)/p+1
InChIKeyFPZYAHXMEIIPPM-UHFFFAOYSA-O
MW405.48 g/mol
LogP4.69
Rot. Bonds4

About 2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile

2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile (PubChem CID 6959063) has the molecular formula C26H21N4O+ and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
PubChem CID6959063
Molecular FormulaC26H21N4O+
Molecular Weight405.48 g/mol
Exact Mass405.17
IUPAC Name2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2[nH+]c(N)c(C#N)c(C)c2C1=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H20N4O/c1-16-21(24-17(2)23(14-28)26(29)30-25(24)22(16)13-27)12-18-8-10-20(11-9-18)31-15-19-6-4-3-5-7-19/h3-12H,15H2,1-2H3,(H2,29,30)/p+1
InChIKeyFPZYAHXMEIIPPM-UHFFFAOYSA-O
XLogP4.69
TPSA96.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}

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Related Compounds

2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6996872
4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2018822
2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 4122061
methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate
CID 6969713
2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6961303
2-amino-5,6-dimethyl-4-(4-phenylmethoxyphenyl)pyridine-3-carbonitrile
CID 4633632
(5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
CID 21229915
1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2261786
(5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111967
4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1009425
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
CID 19110350
2-amino-5,6-dimethyl-4-(3-phenylmethoxyphenyl)pyridine-3-carbonitrile
CID 4633633

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The IUPAC name of 2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile (CID 6959063) is 2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile.
What is the SMILES notation for 2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The canonical SMILES for 2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile is CC1=C(C#N)c2[nH+]c(N)c(C#N)c(C)c2C1=Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The InChIKey is FPZYAHXMEIIPPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20N4O/c1-16-21(24-17(2)23(14-28)26(29)30-25(24)22(16)13-27)12-18-8-10-20(11-9-18)31-15-19-6-4-3-5-7-19/h3-12H,15H2,1-2H3,(H2,29,30)/p+1.
What are the key properties of 2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile has a molecular weight of 405.48 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile is sourced from PubChem (CID 6959063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).