1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide

C25H21N2O4+ — CID 70548613

IUPAC1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](C(c2ccccc2)(c2ccc(O)cc2)c2cccc(O)c2O)cc1
InChIInChI=1S/C25H20N2O4/c26-24(31)17-13-15-27(16-14-17)25(18-5-2-1-3-6-18,19-9-11-20(28)12-10-19)21-7-4-8-22(29)23(21)30/h1-16,28,31H,26H2/p+1
InChIKeyDTGFKHOXMIROKA-UHFFFAOYSA-O
MW413.45 g/mol
LogP3.03
Rot. Bonds5

About 1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide

1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide (PubChem CID 70548613) has the molecular formula C25H21N2O4+ and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide
PubChem CID70548613
Molecular FormulaC25H21N2O4+
Molecular Weight413.45 g/mol
Exact Mass413.15
IUPAC Name1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](C(c2ccccc2)(c2ccc(O)cc2)c2cccc(O)c2O)cc1
InChIInChI=1S/C25H20N2O4/c26-24(31)17-13-15-27(16-14-17)25(18-5-2-1-3-6-18,19-9-11-20(28)12-10-19)21-7-4-8-22(29)23(21)30/h1-16,28,31H,26H2/p+1
InChIKeyDTGFKHOXMIROKA-UHFFFAOYSA-O
XLogP3.03
TPSA107.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydroxyphenyl)-2-phenylpropanedioic acid
CID 150062060
4-[hydroxy(diphenyl)methyl]benzamide
CID 125464922
3-tritylbenzene-1,2-diol
CID 68658229
3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde
CID 6455673
benzene-1,2-dicarboxamide;benzene-1,4-dicarboxamide;4-hydroxybenzamide
CID 157113286
benzamide;hydron
CID 68819060
CID 67738089
CID 67738089
dipotassium;benzamide;carbonate
CID 159256468
4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol
CID 171380903
benzene-1,4-diol;benzoic acid
CID 67019242
benzamide;ethene
CID 143479548
N'-hydroxy-2-(4-hydroxyphenyl)-2,2-diphenylethanimidamide
CID 91236908

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide (CID 70548613) is 1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide is NC(=O)c1cc[n+](C(c2ccccc2)(c2ccc(O)cc2)c2cccc(O)c2O)cc1.
What is the InChIKey of 1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide?
The InChIKey is DTGFKHOXMIROKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20N2O4/c26-24(31)17-13-15-27(16-14-17)25(18-5-2-1-3-6-18,19-9-11-20(28)12-10-19)21-7-4-8-22(29)23(21)30/h1-16,28,31H,26H2/p+1.
What are the key properties of 1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide?
1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dihydroxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 70548613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).