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

C25H17BrN2 — CID 134135137

IUPAC2-(naphthalen-2-ylmethyl)-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide
SMILES[Br-].c1ccc2c(c1)-c1nccc3cc[n+](Cc4ccc5ccccc5c4)c-2c13
InChIInChI=1S/C25H17N2.BrH/c1-2-6-20-15-17(9-10-18(20)5-1)16-27-14-12-19-11-13-26-24-21-7-3-4-8-22(21)25(27)23(19)24;/h1-15H,16H2;1H/q+1;/p-1
InChIKeyFEDZGZJYQDCHMS-UHFFFAOYSA-M
MW425.33 g/mol
LogP2.38
Rot. Bonds2

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

2-(naphthalen-2-ylmethyl)-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 134135137) has the molecular formula C25H17BrN2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 2-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide
PubChem CID134135137
Molecular FormulaC25H17BrN2
Molecular Weight425.33 g/mol
Exact Mass424.06
IUPAC Name2-(naphthalen-2-ylmethyl)-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide
SMILES[Br-].c1ccc2c(c1)-c1nccc3cc[n+](Cc4ccc5ccccc5c4)c-2c13
InChIInChI=1S/C25H17N2.BrH/c1-2-6-20-15-17(9-10-18(20)5-1)16-27-14-12-19-11-13-26-24-21-7-3-4-8-22(21)25(27)23(19)24;/h1-15H,16H2;1H/q+1;/p-1
InChIKeyFEDZGZJYQDCHMS-UHFFFAOYSA-M
XLogP2.38
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 52.38
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-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide (CID 134135137) is 2-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide is [Br-].c1ccc2c(c1)-c1nccc3cc[n+](Cc4ccc5ccccc5c4)c-2c13.
What is the InChIKey of 2-(naphthalen-2-ylmethyl)-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 FEDZGZJYQDCHMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H17N2.BrH/c1-2-6-20-15-17(9-10-18(20)5-1)16-27-14-12-19-11-13-26-24-21-7-3-4-8-22(21)25(27)23(19)24;/h1-15H,16H2;1H/q+1;/p-1.
What are the key properties of 2-(naphthalen-2-ylmethyl)-8-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene bromide?
2-(naphthalen-2-ylmethyl)-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 425.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylmethyl)-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 134135137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).