7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine

C20H17N2+ — CID 163997243

IUPAC7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine
SMILESNC1=C(c2ccccc2)c2ccccc2Cc2cccc[n+]21
InChIInChI=1S/C20H17N2/c21-20-19(15-8-2-1-3-9-15)18-12-5-4-10-16(18)14-17-11-6-7-13-22(17)20/h1-13H,14,21H2/q+1
InChIKeyUFUKWWAWDZOZTM-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.21
Rot. Bonds1

About 7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine

7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine (PubChem CID 163997243) has the molecular formula C20H17N2+ and a molecular weight of 285.37 g/mol. Its IUPAC name is 7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine.

Molecular Properties

Compound Name7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine
PubChem CID163997243
Molecular FormulaC20H17N2+
Molecular Weight285.37 g/mol
Exact Mass285.14
IUPAC Name7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine
SMILESNC1=C(c2ccccc2)c2ccccc2Cc2cccc[n+]21
InChIInChI=1S/C20H17N2/c21-20-19(15-8-2-1-3-9-15)18-12-5-4-10-16(18)14-17-11-6-7-13-22(17)20/h1-13H,14,21H2/q+1
InChIKeyUFUKWWAWDZOZTM-UHFFFAOYSA-N
XLogP3.21
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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phenyl-(3-phenyl-1H-inden-2-yl)iodanium
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chloro-dimethyl-(3-phenyl-1H-inden-2-yl)silane
CID 142448788
3-phenyl-1H-indene-2-carboxylate
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(1S)-1,3-diphenyl-2-(3-phenyl-1H-inden-2-yl)-1H-indene
CID 139039529
1,1'-biphenyl;9H-fluorene;phenol
CID 161306435
9H-fluorene;trihydrofluoride
CID 172854917
azane;hexakis(9H-fluorene)
CID 158472914
cadmium;9H-fluorene
CID 175337736
chromium;9H-fluorene
CID 161167703

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine?
The IUPAC name of 7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine (CID 163997243) is 7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine.
What is the SMILES notation for 7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine?
The canonical SMILES for 7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine is NC1=C(c2ccccc2)c2ccccc2Cc2cccc[n+]21.
What is the InChIKey of 7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine?
The InChIKey is UFUKWWAWDZOZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N2/c21-20-19(15-8-2-1-3-9-15)18-12-5-4-10-16(18)14-17-11-6-7-13-22(17)20/h1-13H,14,21H2/q+1.
What are the key properties of 7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine?
7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine has a molecular weight of 285.37 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-12H-pyrido[2,1-b][3]benzazepin-5-ium-6-amine is sourced from PubChem (CID 163997243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).