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

C23H29BrN2O2 — CID 18553260

IUPAC3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCCOc1ccc(C2(O)CN(c3ccc(C)cc3)C3=[N+]2CCCCC3)cc1.[Br-]
InChIInChI=1S/C23H29N2O2.BrH/c1-3-27-21-14-10-19(11-15-21)23(26)17-24(20-12-8-18(2)9-13-20)22-7-5-4-6-16-25(22)23;/h8-15,26H,3-7,16-17H2,1-2H3;1H/q+1;/p-1
InChIKeyPXBJQZZOKPFYDG-UHFFFAOYSA-M
MW445.40 g/mol
LogP1.05
Rot. Bonds4

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

3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (PubChem CID 18553260) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
PubChem CID18553260
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC Name3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCCOc1ccc(C2(O)CN(c3ccc(C)cc3)C3=[N+]2CCCCC3)cc1.[Br-]
InChIInChI=1S/C23H29N2O2.BrH/c1-3-27-21-14-10-19(11-15-21)23(26)17-24(20-12-8-18(2)9-13-20)22-7-5-4-6-16-25(22)23;/h8-15,26H,3-7,16-17H2,1-2H3;1H/q+1;/p-1
InChIKeyPXBJQZZOKPFYDG-UHFFFAOYSA-M
XLogP1.05
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 51.05
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 3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The IUPAC name of 3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (CID 18553260) is 3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is CCOc1ccc(C2(O)CN(c3ccc(C)cc3)C3=[N+]2CCCCC3)cc1.[Br-].
What is the InChIKey of 3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The InChIKey is PXBJQZZOKPFYDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29N2O2.BrH/c1-3-27-21-14-10-19(11-15-21)23(26)17-24(20-12-8-18(2)9-13-20)22-7-5-4-6-16-25(22)23;/h8-15,26H,3-7,16-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide has a molecular weight of 445.40 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is sourced from PubChem (CID 18553260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).