8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide

C31H28BrN3S — CID 164621767

IUPAC8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide
SMILESCC(C)(C)c1cc2c(c(-c3ccccc3)n1)[n+](Cc1ccccc1)c1ccc(-c3cccs3)cn21.[Br-]
InChIInChI=1S/C31H28N3S.BrH/c1-31(2,3)27-19-25-30(29(32-27)23-13-8-5-9-14-23)34(20-22-11-6-4-7-12-22)28-17-16-24(21-33(25)28)26-15-10-18-35-26;/h4-19,21H,20H2,1-3H3;1H/q+1;/p-1
InChIKeyHJCSSXHMXUNWIX-UHFFFAOYSA-M
MW554.56 g/mol
LogP4.52
Rot. Bonds4

About 8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide

8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide (PubChem CID 164621767) has the molecular formula C31H28BrN3S and a molecular weight of 554.56 g/mol. Its IUPAC name is 8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide.

Molecular Properties

Compound Name8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide
PubChem CID164621767
Molecular FormulaC31H28BrN3S
Molecular Weight554.56 g/mol
Exact Mass553.12
IUPAC Name8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide
SMILESCC(C)(C)c1cc2c(c(-c3ccccc3)n1)[n+](Cc1ccccc1)c1ccc(-c3cccs3)cn21.[Br-]
InChIInChI=1S/C31H28N3S.BrH/c1-31(2,3)27-19-25-30(29(32-27)23-13-8-5-9-14-23)34(20-22-11-6-4-7-12-22)28-17-16-24(21-33(25)28)26-15-10-18-35-26;/h4-19,21H,20H2,1-3H3;1H/q+1;/p-1
InChIKeyHJCSSXHMXUNWIX-UHFFFAOYSA-M
XLogP4.52
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
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 8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide?
The IUPAC name of 8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide (CID 164621767) is 8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide.
What is the SMILES notation for 8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide?
The canonical SMILES for 8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide is CC(C)(C)c1cc2c(c(-c3ccccc3)n1)[n+](Cc1ccccc1)c1ccc(-c3cccs3)cn21.[Br-].
What is the InChIKey of 8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide?
The InChIKey is HJCSSXHMXUNWIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H28N3S.BrH/c1-31(2,3)27-19-25-30(29(32-27)23-13-8-5-9-14-23)34(20-22-11-6-4-7-12-22)28-17-16-24(21-33(25)28)26-15-10-18-35-26;/h4-19,21H,20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide?
8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide has a molecular weight of 554.56 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-4-tert-butyl-6-phenyl-12-thiophen-2-yl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide is sourced from PubChem (CID 164621767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).