2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium

C20H30N3O4S+ — CID 162767504

IUPAC2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium
SMILESCN(C)c1cccc2c(S(=O)(=O)N(C)CC(=O)OCC[N+](C)(C)C)cccc12
InChIInChI=1S/C20H30N3O4S/c1-21(2)18-11-7-10-17-16(18)9-8-12-19(17)28(25,26)22(3)15-20(24)27-14-13-23(4,5)6/h7-12H,13-15H2,1-6H3/q+1
InChIKeyVCFMQVFYJWUNRE-UHFFFAOYSA-N
MW408.54 g/mol
LogP1.78
Rot. Bonds8

About 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium

2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium (PubChem CID 162767504) has the molecular formula C20H30N3O4S+ and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium
PubChem CID162767504
Molecular FormulaC20H30N3O4S+
Molecular Weight408.54 g/mol
Exact Mass408.20
IUPAC Name2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium
SMILESCN(C)c1cccc2c(S(=O)(=O)N(C)CC(=O)OCC[N+](C)(C)C)cccc12
InChIInChI=1S/C20H30N3O4S/c1-21(2)18-11-7-10-17-16(18)9-8-12-19(17)28(25,26)22(3)15-20(24)27-14-13-23(4,5)6/h7-12H,13-15H2,1-6H3/q+1
InChIKeyVCFMQVFYJWUNRE-UHFFFAOYSA-N
XLogP1.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.78
H-Bond Donors ≤ 50
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-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium (CID 162767504) is 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium is CN(C)c1cccc2c(S(=O)(=O)N(C)CC(=O)OCC[N+](C)(C)C)cccc12.
What is the InChIKey of 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium?
The InChIKey is VCFMQVFYJWUNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N3O4S/c1-21(2)18-11-7-10-17-16(18)9-8-12-19(17)28(25,26)22(3)15-20(24)27-14-13-23(4,5)6/h7-12H,13-15H2,1-6H3/q+1.
What are the key properties of 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium?
2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium has a molecular weight of 408.54 g/mol, XLogP of 1.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 162767504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).