2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium

C13H22N3O4S+ — CID 68873680

IUPAC2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium
SMILESCC(C)S(=O)(=O)c1ccc([N+](C)(C)CCN)c([N+](=O)[O-])c1
InChIInChI=1S/C13H22N3O4S/c1-10(2)21(19,20)11-5-6-13(12(9-11)15(17)18)16(3,4)8-7-14/h5-6,9-10H,7-8,14H2,1-4H3/q+1
InChIKeyMLQBGQMPLRVDSZ-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.30
Rot. Bonds6

About 2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium

2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium (PubChem CID 68873680) has the molecular formula C13H22N3O4S+ and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium.

Molecular Properties

Compound Name2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium
PubChem CID68873680
Molecular FormulaC13H22N3O4S+
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium
SMILESCC(C)S(=O)(=O)c1ccc([N+](C)(C)CCN)c([N+](=O)[O-])c1
InChIInChI=1S/C13H22N3O4S/c1-10(2)21(19,20)11-5-6-13(12(9-11)15(17)18)16(3,4)8-7-14/h5-6,9-10H,7-8,14H2,1-4H3/q+1
InChIKeyMLQBGQMPLRVDSZ-UHFFFAOYSA-N
XLogP1.30
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium?
The IUPAC name of 2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium (CID 68873680) is 2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium.
What is the SMILES notation for 2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium?
The canonical SMILES for 2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium is CC(C)S(=O)(=O)c1ccc([N+](C)(C)CCN)c([N+](=O)[O-])c1.
What is the InChIKey of 2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium?
The InChIKey is MLQBGQMPLRVDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3O4S/c1-10(2)21(19,20)11-5-6-13(12(9-11)15(17)18)16(3,4)8-7-14/h5-6,9-10H,7-8,14H2,1-4H3/q+1.
What are the key properties of 2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium?
2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium has a molecular weight of 316.40 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium is sourced from PubChem (CID 68873680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).