2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide

C30H34Br2N6O2 — CID 21179387

IUPAC2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide
SMILESO=C(Cn1nc(-c2nn(CC(=O)c3ccccc3)c3[n+]2CCCCC3)[n+]2c1CCCCC2)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C30H34N6O2.2BrH/c37-25(23-13-5-1-6-14-23)21-35-27-17-9-3-11-19-33(27)29(31-35)30-32-36(28-18-10-4-12-20-34(28)30)22-26(38)24-15-7-2-8-16-24;;/h1-2,5-8,13-16H,3-4,9-12,17-22H2;2*1H/q+2;;/p-2
InChIKeyRSUFJPNJTXYLQO-UHFFFAOYSA-L
MW670.45 g/mol
LogP-2.45
Rot. Bonds7

About 2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide

2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide (PubChem CID 21179387) has the molecular formula C30H34Br2N6O2 and a molecular weight of 670.45 g/mol. Its IUPAC name is 2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide.

Molecular Properties

Compound Name2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide
PubChem CID21179387
Molecular FormulaC30H34Br2N6O2
Molecular Weight670.45 g/mol
Exact Mass668.11
IUPAC Name2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide
SMILESO=C(Cn1nc(-c2nn(CC(=O)c3ccccc3)c3[n+]2CCCCC3)[n+]2c1CCCCC2)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C30H34N6O2.2BrH/c37-25(23-13-5-1-6-14-23)21-35-27-17-9-3-11-19-33(27)29(31-35)30-32-36(28-18-10-4-12-20-34(28)30)22-26(38)24-15-7-2-8-16-24;;/h1-2,5-8,13-16H,3-4,9-12,17-22H2;2*1H/q+2;;/p-2
InChIKeyRSUFJPNJTXYLQO-UHFFFAOYSA-L
XLogP-2.45
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.45
LogP ≤ 5-2.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide?
The IUPAC name of 2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide (CID 21179387) is 2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide.
What is the SMILES notation for 2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide?
The canonical SMILES for 2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide is O=C(Cn1nc(-c2nn(CC(=O)c3ccccc3)c3[n+]2CCCCC3)[n+]2c1CCCCC2)c1ccccc1.[Br-].[Br-].
What is the InChIKey of 2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide?
The InChIKey is RSUFJPNJTXYLQO-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H34N6O2.2BrH/c37-25(23-13-5-1-6-14-23)21-35-27-17-9-3-11-19-33(27)29(31-35)30-32-36(28-18-10-4-12-20-34(28)30)22-26(38)24-15-7-2-8-16-24;;/h1-2,5-8,13-16H,3-4,9-12,17-22H2;2*1H/q+2;;/p-2.
What are the key properties of 2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide?
2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide has a molecular weight of 670.45 g/mol, XLogP of -2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide is sourced from PubChem (CID 21179387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).