azulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide

C22H18BrN3 — CID 10905540

IUPACazulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide
SMILES[Br-].c1ccc(C[n+]2ccc(/N=N/c3ccc4cccccc3-4)cc2)cc1
InChIInChI=1S/C22H18N3.BrH/c1-3-7-18(8-4-1)17-25-15-13-20(14-16-25)23-24-22-12-11-19-9-5-2-6-10-21(19)22;/h1-16H,17H2;1H/q+1;/p-1
InChIKeyLXIRBINBYABMAP-UHFFFAOYSA-M
MW404.31 g/mol
LogP2.55
Rot. Bonds4

About azulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide

azulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide (PubChem CID 10905540) has the molecular formula C22H18BrN3 and a molecular weight of 404.31 g/mol. Its IUPAC name is azulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide.

Molecular Properties

Compound Nameazulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide
PubChem CID10905540
Molecular FormulaC22H18BrN3
Molecular Weight404.31 g/mol
Exact Mass403.07
IUPAC Nameazulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide
SMILES[Br-].c1ccc(C[n+]2ccc(/N=N/c3ccc4cccccc3-4)cc2)cc1
InChIInChI=1S/C22H18N3.BrH/c1-3-7-18(8-4-1)17-25-15-13-20(14-16-25)23-24-22-12-11-19-9-5-2-6-10-21(19)22;/h1-16H,17H2;1H/q+1;/p-1
InChIKeyLXIRBINBYABMAP-UHFFFAOYSA-M
XLogP2.55
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
CID 10768439
azulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide
CID 10882744
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
(1-benzylpyridin-1-ium-4-yl)methanol bromide
CID 24741348
[2-(4-chlorophenyl)phenyl]-phenyldiazene
CID 87651281
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
bis[4-[[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]methyl]phenyl]diazene
CID 101492136
phenyl-[4-(2-phenylphenyl)phenyl]diazene
CID 168866136
4-azulen-2-yl-1-benzylpyridin-1-ium
CID 139730887
1-benzylpyridin-1-ium;copper
CID 175162288
N-azulen-1-yl-1-[4-[[4-(azulen-1-yliminomethyl)phenyl]diazenyl]phenyl]methanimine
CID 101466894
phenyl-[1-[3-(4-phenyldiazenylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]diazene
CID 58982593

Frequently Asked Questions

What is the IUPAC name of azulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide?
The IUPAC name of azulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide (CID 10905540) is azulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide.
What is the SMILES notation for azulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide?
The canonical SMILES for azulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide is [Br-].c1ccc(C[n+]2ccc(/N=N/c3ccc4cccccc3-4)cc2)cc1.
What is the InChIKey of azulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide?
The InChIKey is LXIRBINBYABMAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18N3.BrH/c1-3-7-18(8-4-1)17-25-15-13-20(14-16-25)23-24-22-12-11-19-9-5-2-6-10-21(19)22;/h1-16H,17H2;1H/q+1;/p-1.
What are the key properties of azulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide?
azulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide has a molecular weight of 404.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide is sourced from PubChem (CID 10905540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).