2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid

C18H25N4O4S+ — CID 147368006

IUPAC2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid
SMILESCOCCN(CCOC)c1ccc(/N=N/c2scc(C(=O)O)[n+]2C)c(C)c1
InChIInChI=1S/C18H24N4O4S/c1-13-11-14(22(7-9-25-3)8-10-26-4)5-6-15(13)19-20-18-21(2)16(12-27-18)17(23)24/h5-6,11-12H,7-10H2,1-4H3/p+1
InChIKeyDINXWUPROVTMBE-UHFFFAOYSA-O
MW393.49 g/mol
LogP3.09
Rot. Bonds10

About 2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid

2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid (PubChem CID 147368006) has the molecular formula C18H25N4O4S+ and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid
PubChem CID147368006
Molecular FormulaC18H25N4O4S+
Molecular Weight393.49 g/mol
Exact Mass393.16
IUPAC Name2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid
SMILESCOCCN(CCOC)c1ccc(/N=N/c2scc(C(=O)O)[n+]2C)c(C)c1
InChIInChI=1S/C18H24N4O4S/c1-13-11-14(22(7-9-25-3)8-10-26-4)5-6-15(13)19-20-18-21(2)16(12-27-18)17(23)24/h5-6,11-12H,7-10H2,1-4H3/p+1
InChIKeyDINXWUPROVTMBE-UHFFFAOYSA-O
XLogP3.09
TPSA87.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate
CID 87572921
3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol
CID 59207801
4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid
CID 18371335
5-[bis(2-methoxyethyl)amino]pyridine-2-carboxylic acid
CID 113321599
2-[4-[(2,5-difluorophenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 4164065
4-[2-methoxyethyl(methyl)amino]-2-methylbenzoic acid
CID 62135793
2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid
CID 59327701
N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87610299
N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate
CID 87609796
4-N,4-N-bis(2-methoxyethyl)-2-(4-methylthiophen-2-yl)benzene-1,4-diamine
CID 70163635
1-[2-amino-4-[bis(2-methoxyethyl)amino]phenyl]ethanone
CID 104528435
N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate
CID 87610535

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid?
The IUPAC name of 2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid (CID 147368006) is 2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid?
The canonical SMILES for 2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid is COCCN(CCOC)c1ccc(/N=N/c2scc(C(=O)O)[n+]2C)c(C)c1.
What is the InChIKey of 2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid?
The InChIKey is DINXWUPROVTMBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4O4S/c1-13-11-14(22(7-9-25-3)8-10-26-4)5-6-15(13)19-20-18-21(2)16(12-27-18)17(23)24/h5-6,11-12H,7-10H2,1-4H3/p+1.
What are the key properties of 2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid?
2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid has a molecular weight of 393.49 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid is sourced from PubChem (CID 147368006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).