1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid

C21H25N6O2S+ — CID 58859011

IUPAC1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid
SMILESCc1cccc(C)c1[N+]1(CCCNc2cccc(-n3[nH]nnc3=S)c2)CC1C(=O)O
InChIInChI=1S/C21H24N6O2S/c1-14-6-3-7-15(2)19(14)27(13-18(27)20(28)29)11-5-10-22-16-8-4-9-17(12-16)26-21(30)23-24-25-26/h3-4,6-9,12,18,22H,5,10-11,13H2,1-2H3,(H-,23,25,28,29,30)/p+1
InChIKeyPGMJGFQDUYRDPI-UHFFFAOYSA-O
MW425.54 g/mol
LogP3.22
Rot. Bonds8

About 1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid

1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid (PubChem CID 58859011) has the molecular formula C21H25N6O2S+ and a molecular weight of 425.54 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid
PubChem CID58859011
Molecular FormulaC21H25N6O2S+
Molecular Weight425.54 g/mol
Exact Mass425.18
IUPAC Name1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid
SMILESCc1cccc(C)c1[N+]1(CCCNc2cccc(-n3[nH]nnc3=S)c2)CC1C(=O)O
InChIInChI=1S/C21H24N6O2S/c1-14-6-3-7-15(2)19(14)27(13-18(27)20(28)29)11-5-10-22-16-8-4-9-17(12-16)26-21(30)23-24-25-26/h3-4,6-9,12,18,22H,5,10-11,13H2,1-2H3,(H-,23,25,28,29,30)/p+1
InChIKeyPGMJGFQDUYRDPI-UHFFFAOYSA-O
XLogP3.22
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid?
The IUPAC name of 1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid (CID 58859011) is 1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid?
The canonical SMILES for 1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid is Cc1cccc(C)c1[N+]1(CCCNc2cccc(-n3[nH]nnc3=S)c2)CC1C(=O)O.
What is the InChIKey of 1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid?
The InChIKey is PGMJGFQDUYRDPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N6O2S/c1-14-6-3-7-15(2)19(14)27(13-18(27)20(28)29)11-5-10-22-16-8-4-9-17(12-16)26-21(30)23-24-25-26/h3-4,6-9,12,18,22H,5,10-11,13H2,1-2H3,(H-,23,25,28,29,30)/p+1.
What are the key properties of 1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid?
1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid has a molecular weight of 425.54 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 58859011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).