2-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide

C22H17BrN2 — CID 134138793

IUPAC2-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide
SMILESCc1ccc2c(c1)-c1c3c-2nccc3cc[n+]1Cc1ccccc1.[Br-]
InChIInChI=1S/C22H17N2.BrH/c1-15-7-8-18-19(13-15)22-20-17(9-11-23-21(18)20)10-12-24(22)14-16-5-3-2-4-6-16;/h2-13H,14H2,1H3;1H/q+1;/p-1
InChIKeyWKGNYQJKJIABIV-UHFFFAOYSA-M
MW389.30 g/mol
LogP1.53
Rot. Bonds2

About 2-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide

2-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide (PubChem CID 134138793) has the molecular formula C22H17BrN2 and a molecular weight of 389.30 g/mol. Its IUPAC name is 2-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide.

Molecular Properties

Compound Name2-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide
PubChem CID134138793
Molecular FormulaC22H17BrN2
Molecular Weight389.30 g/mol
Exact Mass388.06
IUPAC Name2-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide
SMILESCc1ccc2c(c1)-c1c3c-2nccc3cc[n+]1Cc1ccccc1.[Br-]
InChIInChI=1S/C22H17N2.BrH/c1-15-7-8-18-19(13-15)22-20-17(9-11-23-21(18)20)10-12-24(22)14-16-5-3-2-4-6-16;/h2-13H,14H2,1H3;1H/q+1;/p-1
InChIKeyWKGNYQJKJIABIV-UHFFFAOYSA-M
XLogP1.53
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 51.53
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-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide?
The IUPAC name of 2-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide (CID 134138793) is 2-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide.
What is the SMILES notation for 2-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide?
The canonical SMILES for 2-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide is Cc1ccc2c(c1)-c1c3c-2nccc3cc[n+]1Cc1ccccc1.[Br-].
What is the InChIKey of 2-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide?
The InChIKey is WKGNYQJKJIABIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17N2.BrH/c1-15-7-8-18-19(13-15)22-20-17(9-11-23-21(18)20)10-12-24(22)14-16-5-3-2-4-6-16;/h2-13H,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide?
2-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide has a molecular weight of 389.30 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-13-methyl-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene bromide is sourced from PubChem (CID 134138793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).