2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide

C21H14Br2N2 — CID 134155204

IUPAC2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide
SMILESBrc1cccc(C[n+]2ccc3ccnc4c3c2-c2ccccc2-4)c1.[Br-]
InChIInChI=1S/C21H14BrN2.BrH/c22-16-5-3-4-14(12-16)13-24-11-9-15-8-10-23-20-17-6-1-2-7-18(17)21(24)19(15)20;/h1-12H,13H2;1H/q+1;/p-1
InChIKeySWSBHVYIAMGNQC-UHFFFAOYSA-M
MW454.17 g/mol
LogP1.98
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide

2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide (PubChem CID 134155204) has the molecular formula C21H14Br2N2 and a molecular weight of 454.17 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide
PubChem CID134155204
Molecular FormulaC21H14Br2N2
Molecular Weight454.17 g/mol
Exact Mass451.95
IUPAC Name2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide
SMILESBrc1cccc(C[n+]2ccc3ccnc4c3c2-c2ccccc2-4)c1.[Br-]
InChIInChI=1S/C21H14BrN2.BrH/c22-16-5-3-4-14(12-16)13-24-11-9-15-8-10-23-20-17-6-1-2-7-18(17)21(24)19(15)20;/h1-12H,13H2;1H/q+1;/p-1
InChIKeySWSBHVYIAMGNQC-UHFFFAOYSA-M
XLogP1.98
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.17
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide?
The IUPAC name of 2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide (CID 134155204) is 2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide is Brc1cccc(C[n+]2ccc3ccnc4c3c2-c2ccccc2-4)c1.[Br-].
What is the InChIKey of 2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide?
The InChIKey is SWSBHVYIAMGNQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H14BrN2.BrH/c22-16-5-3-4-14(12-16)13-24-11-9-15-8-10-23-20-17-6-1-2-7-18(17)21(24)19(15)20;/h1-12H,13H2;1H/q+1;/p-1.
What are the key properties of 2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide?
2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide has a molecular weight of 454.17 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide is sourced from PubChem (CID 134155204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).