4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide

C30H23ClN3+ — CID 12915374

IUPAC4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide
SMILESN/C(=N\[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H23ClN3/c31-27-18-16-25(17-19-27)30(32)33-34-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(34)24-14-8-3-9-15-24/h1-21H,(H2,32,33)/q+1
InChIKeySCMOCONSPZYQDE-UHFFFAOYSA-N
MW460.99 g/mol
LogP6.80
Rot. Bonds5

About 4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide

4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide (PubChem CID 12915374) has the molecular formula C30H23ClN3+ and a molecular weight of 460.99 g/mol. Its IUPAC name is 4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide
PubChem CID12915374
Molecular FormulaC30H23ClN3+
Molecular Weight460.99 g/mol
Exact Mass460.16
IUPAC Name4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide
SMILESN/C(=N\[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H23ClN3/c31-27-18-16-25(17-19-27)30(32)33-34-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(34)24-14-8-3-9-15-24/h1-21H,(H2,32,33)/q+1
InChIKeySCMOCONSPZYQDE-UHFFFAOYSA-N
XLogP6.80
TPSA42.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.99
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate
CID 12915373
4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide
CID 12915376
4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate
CID 12915377
N-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid
CID 135955070
N'-(4-chlorophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate
CID 12915384
2-chloro-4-[2-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-1-yl]phenol
CID 156757104
carbanide;1-methyl-2,4,6-triphenylpyridin-1-ium
CID 160651520
4-chloro-N'-(4-chlorophenyl)benzenecarboximidamide
CID 11737167
N'-(2,5-dichlorophenyl)benzenecarboximidamide
CID 4119968
[[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate
CID 2903183
3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium
CID 13112899
4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid
CID 3720319

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide?
The IUPAC name of 4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide (CID 12915374) is 4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide?
The canonical SMILES for 4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide is N/C(=N\[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide?
The InChIKey is SCMOCONSPZYQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN3/c31-27-18-16-25(17-19-27)30(32)33-34-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(34)24-14-8-3-9-15-24/h1-21H,(H2,32,33)/q+1.
What are the key properties of 4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide?
4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide has a molecular weight of 460.99 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide is sourced from PubChem (CID 12915374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).