N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline

C28H30N3+ — CID 162522207

IUPACN,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline
SMILESCN(C)c1ccccc1-[n+]1cc(-c2ccc(-c3ccccc3)cc2)n2c1CCCCC2
InChIInChI=1S/C28H30N3/c1-29(2)25-13-8-9-14-26(25)31-21-27(30-20-10-4-7-15-28(30)31)24-18-16-23(17-19-24)22-11-5-3-6-12-22/h3,5-6,8-9,11-14,16-19,21H,4,7,10,15,20H2,1-2H3/q+1
InChIKeyRWLAAESUWFXTEC-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.89
Rot. Bonds4

About N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline

N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline (PubChem CID 162522207) has the molecular formula C28H30N3+ and a molecular weight of 408.57 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline
PubChem CID162522207
Molecular FormulaC28H30N3+
Molecular Weight408.57 g/mol
Exact Mass408.24
IUPAC NameN,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline
SMILESCN(C)c1ccccc1-[n+]1cc(-c2ccc(-c3ccccc3)cc2)n2c1CCCCC2
InChIInChI=1S/C28H30N3/c1-29(2)25-13-8-9-14-26(25)31-21-27(30-20-10-4-7-15-28(30)31)24-18-16-23(17-19-24)22-11-5-3-6-12-22/h3,5-6,8-9,11-14,16-19,21H,4,7,10,15,20H2,1-2H3/q+1
InChIKeyRWLAAESUWFXTEC-UHFFFAOYSA-N
XLogP5.89
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline?
The IUPAC name of N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline (CID 162522207) is N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline.
What is the SMILES notation for N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline?
The canonical SMILES for N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline is CN(C)c1ccccc1-[n+]1cc(-c2ccc(-c3ccccc3)cc2)n2c1CCCCC2.
What is the InChIKey of N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline?
The InChIKey is RWLAAESUWFXTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N3/c1-29(2)25-13-8-9-14-26(25)31-21-27(30-20-10-4-7-15-28(30)31)24-18-16-23(17-19-24)22-11-5-3-6-12-22/h3,5-6,8-9,11-14,16-19,21H,4,7,10,15,20H2,1-2H3/q+1.
What are the key properties of N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline?
N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline has a molecular weight of 408.57 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline is sourced from PubChem (CID 162522207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).