N-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride

C17H19ClN8O — CID 88717442

IUPACN-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride
SMILESCC(=O)Nc1ccc(Nc2ccc(/N=N/c3n(C)nn[n+]3C)cc2)cc1.[Cl-]
InChIInChI=1S/C17H18N8O.ClH/c1-12(26)18-13-4-6-14(7-5-13)19-15-8-10-16(11-9-15)20-21-17-24(2)22-23-25(17)3;/h4-11H,1-3H3,(H,18,20,26);1H
InChIKeyPUXPQZZFGXLDFV-UHFFFAOYSA-N
MW386.85 g/mol
LogP-0.24
Rot. Bonds5

About N-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride

N-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride (PubChem CID 88717442) has the molecular formula C17H19ClN8O and a molecular weight of 386.85 g/mol. Its IUPAC name is N-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride.

Molecular Properties

Compound NameN-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride
PubChem CID88717442
Molecular FormulaC17H19ClN8O
Molecular Weight386.85 g/mol
Exact Mass386.14
IUPAC NameN-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride
SMILESCC(=O)Nc1ccc(Nc2ccc(/N=N/c3n(C)nn[n+]3C)cc2)cc1.[Cl-]
InChIInChI=1S/C17H18N8O.ClH/c1-12(26)18-13-4-6-14(7-5-13)19-15-8-10-16(11-9-15)20-21-17-24(2)22-23-25(17)3;/h4-11H,1-3H3,(H,18,20,26);1H
InChIKeyPUXPQZZFGXLDFV-UHFFFAOYSA-N
XLogP-0.24
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[4-[4-[[1-[6-[2-[[4-(4-acetamidoanilino)phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]diazenyl]anilino]phenyl]acetamide
CID 58671696
4-acetamido-N-[4-[(4-acetamidophenyl)diazenyl]phenyl]benzamide
CID 130360401
N-[4-(4-phenyldiazenylphenyl)phenyl]acetamide
CID 2749691
N-[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]acetamide
CID 137186099
N-[4-[[4-[(4-cyanophenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126494635
4-(4-acetamidoanilino)benzoic acid
CID 11425691
N-[4-[[4,6-bis(4-acetamidoanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 11763127
N-[4-(4-chloroanilino)phenyl]acetamide
CID 71397904
N-[4-(pyrimidin-2-ylamino)phenyl]acetamide
CID 123760459
N-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide
CID 145063825
N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide
CID 122549869
N-[4-[(2,4-diaminophenyl)diazenyl]phenyl]acetamide
CID 29045

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride?
The IUPAC name of N-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride (CID 88717442) is N-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride.
What is the SMILES notation for N-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride?
The canonical SMILES for N-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride is CC(=O)Nc1ccc(Nc2ccc(/N=N/c3n(C)nn[n+]3C)cc2)cc1.[Cl-].
What is the InChIKey of N-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride?
The InChIKey is PUXPQZZFGXLDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O.ClH/c1-12(26)18-13-4-6-14(7-5-13)19-15-8-10-16(11-9-15)20-21-17-24(2)22-23-25(17)3;/h4-11H,1-3H3,(H,18,20,26);1H.
What are the key properties of N-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride?
N-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride has a molecular weight of 386.85 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride is sourced from PubChem (CID 88717442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).