(1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride

C12H16ClN4O+ — CID 158583547

IUPAC(1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride
SMILESCOc1ccc(/N=N/C2[N+](C)=CC=[N+]2C)cc1.[Cl-]
InChIInChI=1S/C12H16N4O.ClH/c1-15-8-9-16(2)12(15)14-13-10-4-6-11(17-3)7-5-10;/h4-9,12H,1-3H3;1H/q+2;/p-1/b14-13+;
InChIKeyIHHMKIQUCQIOKV-IERUDJENSA-M
MW267.74 g/mol
LogP-1.49
Rot. Bonds3

About (1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride

(1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride (PubChem CID 158583547) has the molecular formula C12H16ClN4O+ and a molecular weight of 267.74 g/mol. Its IUPAC name is (1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride.

Molecular Properties

Compound Name(1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride
PubChem CID158583547
Molecular FormulaC12H16ClN4O+
Molecular Weight267.74 g/mol
Exact Mass267.10
IUPAC Name(1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride
SMILESCOc1ccc(/N=N/C2[N+](C)=CC=[N+]2C)cc1.[Cl-]
InChIInChI=1S/C12H16N4O.ClH/c1-15-8-9-16(2)12(15)14-13-10-4-6-11(17-3)7-5-10;/h4-9,12H,1-3H3;1H/q+2;/p-1/b14-13+;
InChIKeyIHHMKIQUCQIOKV-IERUDJENSA-M
XLogP-1.49
TPSA39.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 5-1.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4-methoxyphenyl)-methyldiazene
CID 20589170
5-[(4-methoxyphenyl)diazenyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 71331861
sodium N-(4-methoxyphenyl)iminosulfamate
CID 23675130
CID 131854773
CID 131854773
(4-methoxyphenyl)iminocyanamide
CID 12569088
(4-methoxyphenyl)-naphthalen-2-yldiazene
CID 572318
tert-butylsulfanyl-(4-methoxyphenyl)diazene
CID 14816148
(4-methoxyphenyl)-pyrazin-2-yldiazene
CID 13015878
chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene
CID 145155356
N,N-diethyl-4-[(4-methoxyphenyl)diazenyl]aniline
CID 10589059
2-hydroperoxypropan-2-yl-(4-methoxyphenyl)diazene
CID 23583552
(4-methoxyphenyl)-(5-phenyldiazenyl-1H-pyrrol-2-yl)diazene
CID 136721271

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride?
The IUPAC name of (1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride (CID 158583547) is (1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride.
What is the SMILES notation for (1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride?
The canonical SMILES for (1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride is COc1ccc(/N=N/C2[N+](C)=CC=[N+]2C)cc1.[Cl-].
What is the InChIKey of (1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride?
The InChIKey is IHHMKIQUCQIOKV-IERUDJENSA-M. The full InChI is InChI=1S/C12H16N4O.ClH/c1-15-8-9-16(2)12(15)14-13-10-4-6-11(17-3)7-5-10;/h4-9,12H,1-3H3;1H/q+2;/p-1/b14-13+;.
What are the key properties of (1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride?
(1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride has a molecular weight of 267.74 g/mol, XLogP of -1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2H-imidazole-1,3-diium-2-yl)-(4-methoxyphenyl)diazene chloride is sourced from PubChem (CID 158583547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).