1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide

C20H19BrCl2N2 — CID 16681991

IUPAC1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESClc1ccc(-c2cn(-c3ccc(Cl)cc3)c3[n+]2CCCCC3)cc1.[Br-]
InChIInChI=1S/C20H19Cl2N2.BrH/c21-16-7-5-15(6-8-16)19-14-24(18-11-9-17(22)10-12-18)20-4-2-1-3-13-23(19)20;/h5-12,14H,1-4,13H2;1H/q+1;/p-1
InChIKeyOKOIWBWYLCRPMS-UHFFFAOYSA-M
MW438.20 g/mol
LogP2.47
Rot. Bonds2

About 1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide

1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (PubChem CID 16681991) has the molecular formula C20H19BrCl2N2 and a molecular weight of 438.20 g/mol. Its IUPAC name is 1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.

Molecular Properties

Compound Name1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
PubChem CID16681991
Molecular FormulaC20H19BrCl2N2
Molecular Weight438.20 g/mol
Exact Mass436.01
IUPAC Name1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESClc1ccc(-c2cn(-c3ccc(Cl)cc3)c3[n+]2CCCCC3)cc1.[Br-]
InChIInChI=1S/C20H19Cl2N2.BrH/c21-16-7-5-15(6-8-16)19-14-24(18-11-9-17(22)10-12-18)20-4-2-1-3-13-23(19)20;/h5-12,14H,1-4,13H2;1H/q+1;/p-1
InChIKeyOKOIWBWYLCRPMS-UHFFFAOYSA-M
XLogP2.47
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.20
LogP ≤ 52.47
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 1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The IUPAC name of 1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (CID 16681991) is 1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.
What is the SMILES notation for 1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The canonical SMILES for 1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is Clc1ccc(-c2cn(-c3ccc(Cl)cc3)c3[n+]2CCCCC3)cc1.[Br-].
What is the InChIKey of 1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The InChIKey is OKOIWBWYLCRPMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19Cl2N2.BrH/c21-16-7-5-15(6-8-16)19-14-24(18-11-9-17(22)10-12-18)20-4-2-1-3-13-23(19)20;/h5-12,14H,1-4,13H2;1H/q+1;/p-1.
What are the key properties of 1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide has a molecular weight of 438.20 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is sourced from PubChem (CID 16681991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).