N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide

C18H18Br2N4S — CID 87610265

IUPACN-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide
SMILESCN(Cc1ccccc1)c1ccc(/N=N/c2sc(Br)c[n+]2C)cc1.[Br-]
InChIInChI=1S/C18H18BrN4S.BrH/c1-22(12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)20-21-18-23(2)13-17(19)24-18;/h3-11,13H,12H2,1-2H3;1H/q+1;/p-1
InChIKeyAQUAWORXMHWENK-UHFFFAOYSA-M
MW482.25 g/mol
LogP2.39
Rot. Bonds5

About N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide

N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide (PubChem CID 87610265) has the molecular formula C18H18Br2N4S and a molecular weight of 482.25 g/mol. Its IUPAC name is N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide.

Molecular Properties

Compound NameN-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide
PubChem CID87610265
Molecular FormulaC18H18Br2N4S
Molecular Weight482.25 g/mol
Exact Mass479.96
IUPAC NameN-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide
SMILESCN(Cc1ccccc1)c1ccc(/N=N/c2sc(Br)c[n+]2C)cc1.[Br-]
InChIInChI=1S/C18H18BrN4S.BrH/c1-22(12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)20-21-18-23(2)13-17(19)24-18;/h3-11,13H,12H2,1-2H3;1H/q+1;/p-1
InChIKeyAQUAWORXMHWENK-UHFFFAOYSA-M
XLogP2.39
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide?
The IUPAC name of N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide (CID 87610265) is N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide.
What is the SMILES notation for N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide?
The canonical SMILES for N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide is CN(Cc1ccccc1)c1ccc(/N=N/c2sc(Br)c[n+]2C)cc1.[Br-].
What is the InChIKey of N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide?
The InChIKey is AQUAWORXMHWENK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18BrN4S.BrH/c1-22(12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)20-21-18-23(2)13-17(19)24-18;/h3-11,13H,12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide?
N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide has a molecular weight of 482.25 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide is sourced from PubChem (CID 87610265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).