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

C15H20BrN2O+ — CID 171977423

IUPAC1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCC1(O)C[N+]2=C(CCCCC2)N1c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN2O/c1-15(19)11-17-10-4-2-3-5-14(17)18(15)13-8-6-12(16)7-9-13/h6-9,19H,2-5,10-11H2,1H3/q+1
InChIKeyUIPJWKQFZNXMGJ-UHFFFAOYSA-N
MW324.24 g/mol
LogP2.96
Rot. Bonds1

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

1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (PubChem CID 171977423) has the molecular formula C15H20BrN2O+ and a molecular weight of 324.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
PubChem CID171977423
Molecular FormulaC15H20BrN2O+
Molecular Weight324.24 g/mol
Exact Mass323.08
IUPAC Name1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCC1(O)C[N+]2=C(CCCCC2)N1c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN2O/c1-15(19)11-17-10-4-2-3-5-14(17)18(15)13-8-6-12(16)7-9-13/h6-9,19H,2-5,10-11H2,1H3/q+1
InChIKeyUIPJWKQFZNXMGJ-UHFFFAOYSA-N
XLogP2.96
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The IUPAC name of 1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (CID 171977423) is 1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.
What is the SMILES notation for 1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The canonical SMILES for 1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is CC1(O)C[N+]2=C(CCCCC2)N1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The InChIKey is UIPJWKQFZNXMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN2O/c1-15(19)11-17-10-4-2-3-5-14(17)18(15)13-8-6-12(16)7-9-13/h6-9,19H,2-5,10-11H2,1H3/q+1.
What are the key properties of 1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol has a molecular weight of 324.24 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is sourced from PubChem (CID 171977423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).