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

C22H25N2+ — CID 1416114

IUPAC1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESCc1ccc(-c2c[n+]3c(n2-c2ccc(C)cc2)CCCCC3)cc1
InChIInChI=1S/C22H25N2/c1-17-7-11-19(12-8-17)21-16-23-15-5-3-4-6-22(23)24(21)20-13-9-18(2)10-14-20/h7-14,16H,3-6,15H2,1-2H3/q+1
InChIKeyLBLKLFVDWGFEKY-UHFFFAOYSA-N
MW317.46 g/mol
LogP4.78
Rot. Bonds2

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

1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (PubChem CID 1416114) has the molecular formula C22H25N2+ and a molecular weight of 317.46 g/mol. Its IUPAC name is 1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.

Molecular Properties

Compound Name1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
PubChem CID1416114
Molecular FormulaC22H25N2+
Molecular Weight317.46 g/mol
Exact Mass317.20
IUPAC Name1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESCc1ccc(-c2c[n+]3c(n2-c2ccc(C)cc2)CCCCC3)cc1
InChIInChI=1S/C22H25N2/c1-17-7-11-19(12-8-17)21-16-23-15-5-3-4-6-22(23)24(21)20-13-9-18(2)10-14-20/h7-14,16H,3-6,15H2,1-2H3/q+1
InChIKeyLBLKLFVDWGFEKY-UHFFFAOYSA-N
XLogP4.78
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The IUPAC name of 1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (CID 1416114) is 1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.
What is the SMILES notation for 1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The canonical SMILES for 1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is Cc1ccc(-c2c[n+]3c(n2-c2ccc(C)cc2)CCCCC3)cc1.
What is the InChIKey of 1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The InChIKey is LBLKLFVDWGFEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2/c1-17-7-11-19(12-8-17)21-16-23-15-5-3-4-6-22(23)24(21)20-13-9-18(2)10-14-20/h7-14,16H,3-6,15H2,1-2H3/q+1.
What are the key properties of 1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium has a molecular weight of 317.46 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is sourced from PubChem (CID 1416114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).