[3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium

C17H23N4O2+ — CID 10915114

IUPAC[3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium
SMILESCOc1cc(/N=N/c2cccc([N+](C)(C)C)c2)c(OC)cc1N
InChIInChI=1S/C17H23N4O2/c1-21(2,3)13-8-6-7-12(9-13)19-20-15-11-16(22-4)14(18)10-17(15)23-5/h6-11H,18H2,1-5H3/q+1/b20-19+
InChIKeyKVOHWQOWTKJQQU-FMQUCBEESA-N
MW315.40 g/mol
LogP3.90
Rot. Bonds5

About [3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium

[3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium (PubChem CID 10915114) has the molecular formula C17H23N4O2+ and a molecular weight of 315.40 g/mol. Its IUPAC name is [3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium
PubChem CID10915114
Molecular FormulaC17H23N4O2+
Molecular Weight315.40 g/mol
Exact Mass315.18
IUPAC Name[3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium
SMILESCOc1cc(/N=N/c2cccc([N+](C)(C)C)c2)c(OC)cc1N
InChIInChI=1S/C17H23N4O2/c1-21(2,3)13-8-6-7-12(9-13)19-20-15-11-16(22-4)14(18)10-17(15)23-5/h6-11H,18H2,1-5H3/q+1/b20-19+
InChIKeyKVOHWQOWTKJQQU-FMQUCBEESA-N
XLogP3.90
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium?
The IUPAC name of [3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium (CID 10915114) is [3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium.
What is the SMILES notation for [3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium?
The canonical SMILES for [3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium is COc1cc(/N=N/c2cccc([N+](C)(C)C)c2)c(OC)cc1N.
What is the InChIKey of [3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium?
The InChIKey is KVOHWQOWTKJQQU-FMQUCBEESA-N. The full InChI is InChI=1S/C17H23N4O2/c1-21(2,3)13-8-6-7-12(9-13)19-20-15-11-16(22-4)14(18)10-17(15)23-5/h6-11H,18H2,1-5H3/q+1/b20-19+.
What are the key properties of [3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium?
[3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium has a molecular weight of 315.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium is sourced from PubChem (CID 10915114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).