1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium

C22H25N2O+ — CID 767684

IUPAC1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESCCOc1ccc(-n2c(-c3ccccc3)c[n+]3c2CCCCC3)cc1
InChIInChI=1S/C22H25N2O/c1-2-25-20-14-12-19(13-15-20)24-21(18-9-5-3-6-10-18)17-23-16-8-4-7-11-22(23)24/h3,5-6,9-10,12-15,17H,2,4,7-8,11,16H2,1H3/q+1
InChIKeyVJBSUZOYYIXRIG-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.56
Rot. Bonds4

About 1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium

1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (PubChem CID 767684) has the molecular formula C22H25N2O+ and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
PubChem CID767684
Molecular FormulaC22H25N2O+
Molecular Weight333.46 g/mol
Exact Mass333.20
IUPAC Name1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESCCOc1ccc(-n2c(-c3ccccc3)c[n+]3c2CCCCC3)cc1
InChIInChI=1S/C22H25N2O/c1-2-25-20-14-12-19(13-15-20)24-21(18-9-5-3-6-10-18)17-23-16-8-4-7-11-22(23)24/h3,5-6,9-10,12-15,17H,2,4,7-8,11,16H2,1H3/q+1
InChIKeyVJBSUZOYYIXRIG-UHFFFAOYSA-N
XLogP4.56
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.56
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 1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The IUPAC name of 1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (CID 767684) is 1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is CCOc1ccc(-n2c(-c3ccccc3)c[n+]3c2CCCCC3)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The InChIKey is VJBSUZOYYIXRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2O/c1-2-25-20-14-12-19(13-15-20)24-21(18-9-5-3-6-10-18)17-23-16-8-4-7-11-22(23)24/h3,5-6,9-10,12-15,17H,2,4,7-8,11,16H2,1H3/q+1.
What are the key properties of 1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium has a molecular weight of 333.46 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is sourced from PubChem (CID 767684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).