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

C28H29BrN2 — CID 45145294

IUPAC1-(4-ethylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCCc1ccc(-n2cc(-c3ccc(-c4ccccc4)cc3)[n+]3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C28H29N2.BrH/c1-2-22-12-18-26(19-13-22)30-21-27(29-20-8-4-7-11-28(29)30)25-16-14-24(15-17-25)23-9-5-3-6-10-23;/h3,5-6,9-10,12-19,21H,2,4,7-8,11,20H2,1H3;1H/q+1;/p-1
InChIKeyGKVTXWYBIQNZOS-UHFFFAOYSA-M
MW473.46 g/mol
LogP3.39
Rot. Bonds4

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

1-(4-ethylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (PubChem CID 45145294) has the molecular formula C28H29BrN2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
PubChem CID45145294
Molecular FormulaC28H29BrN2
Molecular Weight473.46 g/mol
Exact Mass472.15
IUPAC Name1-(4-ethylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCCc1ccc(-n2cc(-c3ccc(-c4ccccc4)cc3)[n+]3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C28H29N2.BrH/c1-2-22-12-18-26(19-13-22)30-21-27(29-20-8-4-7-11-28(29)30)25-16-14-24(15-17-25)23-9-5-3-6-10-23;/h3,5-6,9-10,12-19,21H,2,4,7-8,11,20H2,1H3;1H/q+1;/p-1
InChIKeyGKVTXWYBIQNZOS-UHFFFAOYSA-M
XLogP3.39
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.39
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-(4-ethylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The IUPAC name of 1-(4-ethylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (CID 45145294) is 1-(4-ethylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The canonical SMILES for 1-(4-ethylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is CCc1ccc(-n2cc(-c3ccc(-c4ccccc4)cc3)[n+]3c2CCCCC3)cc1.[Br-].
What is the InChIKey of 1-(4-ethylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The InChIKey is GKVTXWYBIQNZOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29N2.BrH/c1-2-22-12-18-26(19-13-22)30-21-27(29-20-8-4-7-11-28(29)30)25-16-14-24(15-17-25)23-9-5-3-6-10-23;/h3,5-6,9-10,12-19,21H,2,4,7-8,11,20H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-ethylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
1-(4-ethylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide has a molecular weight of 473.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is sourced from PubChem (CID 45145294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).