2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium

C14H21N2O6S+ — CID 91461371

IUPAC2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium
SMILESCc1ccc(C)c(S(=O)(=O)[N+](CCN)(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C14H20N2O6S/c1-10-3-4-11(2)12(7-10)23(21,22)16(6-5-15,8-13(17)18)9-14(19)20/h3-4,7H,5-6,8-9,15H2,1-2H3,(H-,17,18,19,20)/p+1
InChIKeyITOJIHPDPKHUTK-UHFFFAOYSA-O
MW345.40 g/mol
LogP-0.06
Rot. Bonds8

About 2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium

2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium (PubChem CID 91461371) has the molecular formula C14H21N2O6S+ and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium.

Molecular Properties

Compound Name2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium
PubChem CID91461371
Molecular FormulaC14H21N2O6S+
Molecular Weight345.40 g/mol
Exact Mass345.11
IUPAC Name2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium
SMILESCc1ccc(C)c(S(=O)(=O)[N+](CCN)(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C14H20N2O6S/c1-10-3-4-11(2)12(7-10)23(21,22)16(6-5-15,8-13(17)18)9-14(19)20/h3-4,7H,5-6,8-9,15H2,1-2H3,(H-,17,18,19,20)/p+1
InChIKeyITOJIHPDPKHUTK-UHFFFAOYSA-O
XLogP-0.06
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium?
The IUPAC name of 2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium (CID 91461371) is 2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium.
What is the SMILES notation for 2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium?
The canonical SMILES for 2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium is Cc1ccc(C)c(S(=O)(=O)[N+](CCN)(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium?
The InChIKey is ITOJIHPDPKHUTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O6S/c1-10-3-4-11(2)12(7-10)23(21,22)16(6-5-15,8-13(17)18)9-14(19)20/h3-4,7H,5-6,8-9,15H2,1-2H3,(H-,17,18,19,20)/p+1.
What are the key properties of 2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium?
2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium has a molecular weight of 345.40 g/mol, XLogP of -0.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl-bis(carboxymethyl)-(2,5-dimethylphenyl)sulfonylazanium is sourced from PubChem (CID 91461371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).