1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide

C28H31BrN2O2 — CID 45135203

IUPAC1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCCOc1ccc(N2CC(O)(c3ccc(-c4ccccc4)cc3)[N+]3=C2CCCCC3)cc1.[Br-]
InChIInChI=1S/C28H31N2O2.BrH/c1-2-32-26-18-16-25(17-19-26)29-21-28(31,30-20-8-4-7-11-27(29)30)24-14-12-23(13-15-24)22-9-5-3-6-10-22;/h3,5-6,9-10,12-19,31H,2,4,7-8,11,20-21H2,1H3;1H/q+1;/p-1
InChIKeyVTHDVPVCOCHDND-UHFFFAOYSA-M
MW507.47 g/mol
LogP2.41
Rot. Bonds5

About 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide

1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (PubChem CID 45135203) has the molecular formula C28H31BrN2O2 and a molecular weight of 507.47 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
PubChem CID45135203
Molecular FormulaC28H31BrN2O2
Molecular Weight507.47 g/mol
Exact Mass506.16
IUPAC Name1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCCOc1ccc(N2CC(O)(c3ccc(-c4ccccc4)cc3)[N+]3=C2CCCCC3)cc1.[Br-]
InChIInChI=1S/C28H31N2O2.BrH/c1-2-32-26-18-16-25(17-19-26)29-21-28(31,30-20-8-4-7-11-27(29)30)24-14-12-23(13-15-24)22-9-5-3-6-10-22;/h3,5-6,9-10,12-19,31H,2,4,7-8,11,20-21H2,1H3;1H/q+1;/p-1
InChIKeyVTHDVPVCOCHDND-UHFFFAOYSA-M
XLogP2.41
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (CID 45135203) is 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is CCOc1ccc(N2CC(O)(c3ccc(-c4ccccc4)cc3)[N+]3=C2CCCCC3)cc1.[Br-].
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The InChIKey is VTHDVPVCOCHDND-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31N2O2.BrH/c1-2-32-26-18-16-25(17-19-26)29-21-28(31,30-20-8-4-7-11-27(29)30)24-14-12-23(13-15-24)22-9-5-3-6-10-22;/h3,5-6,9-10,12-19,31H,2,4,7-8,11,20-21H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide has a molecular weight of 507.47 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is sourced from PubChem (CID 45135203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).