[4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide

C31H46BrN3O2 — CID 134821563

IUPAC[4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide
SMILESC=C(C)C(=O)Oc1ccc(/N=N/c2cc[n+](CCCCCCCCCCCCCCCC)cc2)cc1.[Br-]
InChIInChI=1S/C31H46N3O2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-25-22-29(23-26-34)33-32-28-18-20-30(21-19-28)36-31(35)27(2)3;/h18-23,25-26H,2,4-17,24H2,1,3H3;1H/q+1;/p-1
InChIKeyFYVYNWWVWQXNCS-UHFFFAOYSA-M
MW572.63 g/mol
LogP6.36
Rot. Bonds19

About [4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide

[4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide (PubChem CID 134821563) has the molecular formula C31H46BrN3O2 and a molecular weight of 572.63 g/mol. Its IUPAC name is [4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide.

Molecular Properties

Compound Name[4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide
PubChem CID134821563
Molecular FormulaC31H46BrN3O2
Molecular Weight572.63 g/mol
Exact Mass571.28
IUPAC Name[4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide
SMILESC=C(C)C(=O)Oc1ccc(/N=N/c2cc[n+](CCCCCCCCCCCCCCCC)cc2)cc1.[Br-]
InChIInChI=1S/C31H46N3O2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-25-22-29(23-26-34)33-32-28-18-20-30(21-19-28)36-31(35)27(2)3;/h18-23,25-26H,2,4-17,24H2,1,3H3;1H/q+1;/p-1
InChIKeyFYVYNWWVWQXNCS-UHFFFAOYSA-M
XLogP6.36
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
[4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate
CID 67809967
4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate
CID 157407746
pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
CID 102100257
(4-butanoylsulfanylphenyl) 2-methylprop-2-enoate
CID 139751824
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate
CID 101009950
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101054704
5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 101466134
[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484

Frequently Asked Questions

What is the IUPAC name of [4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide?
The IUPAC name of [4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide (CID 134821563) is [4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide.
What is the SMILES notation for [4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide?
The canonical SMILES for [4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide is C=C(C)C(=O)Oc1ccc(/N=N/c2cc[n+](CCCCCCCCCCCCCCCC)cc2)cc1.[Br-].
What is the InChIKey of [4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide?
The InChIKey is FYVYNWWVWQXNCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H46N3O2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-25-22-29(23-26-34)33-32-28-18-20-30(21-19-28)36-31(35)27(2)3;/h18-23,25-26H,2,4-17,24H2,1,3H3;1H/q+1;/p-1.
What are the key properties of [4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide?
[4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide has a molecular weight of 572.63 g/mol, XLogP of 6.36, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide is sourced from PubChem (CID 134821563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).