1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium

C20H28N3O4S2+ — CID 57179240

IUPAC1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium
SMILESCc1ccc(S(=O)(=O)[N+]2(S(=O)(=O)c3ccc(C)cc3)CCNCCNCC2)cc1
InChIInChI=1S/C20H28N3O4S2/c1-17-3-7-19(8-4-17)28(24,25)23(15-13-21-11-12-22-14-16-23)29(26,27)20-9-5-18(2)6-10-20/h3-10,21-22H,11-16H2,1-2H3/q+1
InChIKeyILFFIQGUBSYBOC-UHFFFAOYSA-N
MW438.60 g/mol
LogP1.39
Rot. Bonds4

About 1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium

1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium (PubChem CID 57179240) has the molecular formula C20H28N3O4S2+ and a molecular weight of 438.60 g/mol. Its IUPAC name is 1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium.

Molecular Properties

Compound Name1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium
PubChem CID57179240
Molecular FormulaC20H28N3O4S2+
Molecular Weight438.60 g/mol
Exact Mass438.15
IUPAC Name1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium
SMILESCc1ccc(S(=O)(=O)[N+]2(S(=O)(=O)c3ccc(C)cc3)CCNCCNCC2)cc1
InChIInChI=1S/C20H28N3O4S2/c1-17-3-7-19(8-4-17)28(24,25)23(15-13-21-11-12-22-14-16-23)29(26,27)20-9-5-18(2)6-10-20/h3-10,21-22H,11-16H2,1-2H3/q+1
InChIKeyILFFIQGUBSYBOC-UHFFFAOYSA-N
XLogP1.39
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium?
The IUPAC name of 1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium (CID 57179240) is 1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium.
What is the SMILES notation for 1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium?
The canonical SMILES for 1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium is Cc1ccc(S(=O)(=O)[N+]2(S(=O)(=O)c3ccc(C)cc3)CCNCCNCC2)cc1.
What is the InChIKey of 1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium?
The InChIKey is ILFFIQGUBSYBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N3O4S2/c1-17-3-7-19(8-4-17)28(24,25)23(15-13-21-11-12-22-14-16-23)29(26,27)20-9-5-18(2)6-10-20/h3-10,21-22H,11-16H2,1-2H3/q+1.
What are the key properties of 1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium?
1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium has a molecular weight of 438.60 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium is sourced from PubChem (CID 57179240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).