3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide

C25H28BrNO2 — CID 44588957

IUPAC3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.Cc1cccc(-c2c(O)c(O)cc3c2CCN(C)CC3c2cccc(C)c2)c1
InChIInChI=1S/C25H27NO2.BrH/c1-16-6-4-8-18(12-16)22-15-26(3)11-10-20-21(22)14-23(27)25(28)24(20)19-9-5-7-17(2)13-19;/h4-9,12-14,22,27-28H,10-11,15H2,1-3H3;1H
InChIKeyWKXBRVOJFDBSLP-UHFFFAOYSA-N
MW454.41 g/mol
LogP5.58
Rot. Bonds2

About 3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide

3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide (PubChem CID 44588957) has the molecular formula C25H28BrNO2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide.

Molecular Properties

Compound Name3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
PubChem CID44588957
Molecular FormulaC25H28BrNO2
Molecular Weight454.41 g/mol
Exact Mass453.13
IUPAC Name3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.Cc1cccc(-c2c(O)c(O)cc3c2CCN(C)CC3c2cccc(C)c2)c1
InChIInChI=1S/C25H27NO2.BrH/c1-16-6-4-8-18(12-16)22-15-26(3)11-10-20-21(22)14-23(27)25(28)24(20)19-9-5-7-17(2)13-19;/h4-9,12-14,22,27-28H,10-11,15H2,1-3H3;1H
InChIKeyWKXBRVOJFDBSLP-UHFFFAOYSA-N
XLogP5.58
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
The IUPAC name of 3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide (CID 44588957) is 3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide.
What is the SMILES notation for 3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
The canonical SMILES for 3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide is Br.Cc1cccc(-c2c(O)c(O)cc3c2CCN(C)CC3c2cccc(C)c2)c1.
What is the InChIKey of 3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
The InChIKey is WKXBRVOJFDBSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2.BrH/c1-16-6-4-8-18(12-16)22-15-26(3)11-10-20-21(22)14-23(27)25(28)24(20)19-9-5-7-17(2)13-19;/h4-9,12-14,22,27-28H,10-11,15H2,1-3H3;1H.
What are the key properties of 3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide has a molecular weight of 454.41 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide is sourced from PubChem (CID 44588957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).