2-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium

C17H26N3O2S+ — CID 123134099

IUPAC2-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium
SMILESCN(C)c1ccc2cccc(S(=O)(=O)NCC[N+](C)(C)C)c2c1
InChIInChI=1S/C17H26N3O2S/c1-19(2)15-10-9-14-7-6-8-17(16(14)13-15)23(21,22)18-11-12-20(3,4)5/h6-10,13,18H,11-12H2,1-5H3/q+1
InChIKeyAUIJYLYLLUVZMH-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.89
Rot. Bonds6

About 2-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium

2-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium (PubChem CID 123134099) has the molecular formula C17H26N3O2S+ and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium
PubChem CID123134099
Molecular FormulaC17H26N3O2S+
Molecular Weight336.48 g/mol
Exact Mass336.17
IUPAC Name2-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium
SMILESCN(C)c1ccc2cccc(S(=O)(=O)NCC[N+](C)(C)C)c2c1
InChIInChI=1S/C17H26N3O2S/c1-19(2)15-10-9-14-7-6-8-17(16(14)13-15)23(21,22)18-11-12-20(3,4)5/h6-10,13,18H,11-12H2,1-5H3/q+1
InChIKeyAUIJYLYLLUVZMH-UHFFFAOYSA-N
XLogP1.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium (CID 123134099) is 2-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium is CN(C)c1ccc2cccc(S(=O)(=O)NCC[N+](C)(C)C)c2c1.
What is the InChIKey of 2-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium?
The InChIKey is AUIJYLYLLUVZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N3O2S/c1-19(2)15-10-9-14-7-6-8-17(16(14)13-15)23(21,22)18-11-12-20(3,4)5/h6-10,13,18H,11-12H2,1-5H3/q+1.
What are the key properties of 2-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium?
2-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium has a molecular weight of 336.48 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl-trimethylazanium is sourced from PubChem (CID 123134099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).