azulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide

C18H16BrN3 — CID 10882744

IUPACazulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide
SMILESC=CC[n+]1ccc(/N=N/c2ccc3cccccc2-3)cc1.[Br-]
InChIInChI=1S/C18H16N3.BrH/c1-2-12-21-13-10-16(11-14-21)19-20-18-9-8-15-6-4-3-5-7-17(15)18;/h2-11,13-14H,1,12H2;1H/q+1;/p-1
InChIKeyMEHNXJZAIYHQAV-UHFFFAOYSA-M
MW354.25 g/mol
LogP1.68
Rot. Bonds4

About azulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide

azulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide (PubChem CID 10882744) has the molecular formula C18H16BrN3 and a molecular weight of 354.25 g/mol. Its IUPAC name is azulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide.

Molecular Properties

Compound Nameazulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide
PubChem CID10882744
Molecular FormulaC18H16BrN3
Molecular Weight354.25 g/mol
Exact Mass353.05
IUPAC Nameazulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide
SMILESC=CC[n+]1ccc(/N=N/c2ccc3cccccc2-3)cc1.[Br-]
InChIInChI=1S/C18H16N3.BrH/c1-2-12-21-13-10-16(11-14-21)19-20-18-9-8-15-6-4-3-5-7-17(15)18;/h2-11,13-14H,1,12H2;1H/q+1;/p-1
InChIKeyMEHNXJZAIYHQAV-UHFFFAOYSA-M
XLogP1.68
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.68
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

azulen-1-yl-(1-benzylpyridin-1-ium-4-yl)diazene bromide
CID 10905540
4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene
CID 90739457
N-azulen-1-yl-1-[4-[[4-(azulen-1-yliminomethyl)phenyl]diazenyl]phenyl]methanimine
CID 101466894
[2-(4-chlorophenyl)phenyl]-phenyldiazene
CID 87651281
phenyl-[4-(2-phenylphenyl)phenyl]diazene
CID 168866136
bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
CID 10768439
phenyl-[1-[3-(4-phenyldiazenylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]diazene
CID 58982593
N-(2-phenylphenyl)propan-1-imine
CID 70437330
1-prop-2-enylpyridin-1-ium-4-ol;hydrochloride
CID 67726467
phenyl-(2-prop-2-enylphenyl)diazene;hydrobromide
CID 175082656
1-(3-fluoroprop-2-enyl)-4-phenylpyridin-1-ium
CID 70405310
4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539

Frequently Asked Questions

What is the IUPAC name of azulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide?
The IUPAC name of azulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide (CID 10882744) is azulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide.
What is the SMILES notation for azulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide?
The canonical SMILES for azulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide is C=CC[n+]1ccc(/N=N/c2ccc3cccccc2-3)cc1.[Br-].
What is the InChIKey of azulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide?
The InChIKey is MEHNXJZAIYHQAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N3.BrH/c1-2-12-21-13-10-16(11-14-21)19-20-18-9-8-15-6-4-3-5-7-17(15)18;/h2-11,13-14H,1,12H2;1H/q+1;/p-1.
What are the key properties of azulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide?
azulen-1-yl-(1-prop-2-enylpyridin-1-ium-4-yl)diazene bromide has a molecular weight of 354.25 g/mol, XLogP of 1.68, 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-prop-2-enylpyridin-1-ium-4-yl)diazene bromide is sourced from PubChem (CID 10882744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).