trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium

C17H26N3O3S+3 — CID 134344418

IUPACtrimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium
SMILESC[N+](C)(C)CC[n+]1ccc(-c2cc[n+](CCS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C17H25N3O3S/c1-20(2,3)14-12-18-8-4-16(5-9-18)17-6-10-19(11-7-17)13-15-24(21,22)23/h4-11H,12-15H2,1-3H3/q+2/p+1
InChIKeyZFDXLRWRBISSPB-UHFFFAOYSA-O
MW352.48 g/mol
LogP0.52
Rot. Bonds7

About trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium

trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium (PubChem CID 134344418) has the molecular formula C17H26N3O3S+3 and a molecular weight of 352.48 g/mol. Its IUPAC name is trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium
PubChem CID134344418
Molecular FormulaC17H26N3O3S+3
Molecular Weight352.48 g/mol
Exact Mass352.17
IUPAC Nametrimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium
SMILESC[N+](C)(C)CC[n+]1ccc(-c2cc[n+](CCS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C17H25N3O3S/c1-20(2,3)14-12-18-8-4-16(5-9-18)17-6-10-19(11-7-17)13-15-24(21,22)23/h4-11H,12-15H2,1-3H3/q+2/p+1
InChIKeyZFDXLRWRBISSPB-UHFFFAOYSA-O
XLogP0.52
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium?
The IUPAC name of trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium (CID 134344418) is trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium is C[N+](C)(C)CC[n+]1ccc(-c2cc[n+](CCS(=O)(=O)O)cc2)cc1.
What is the InChIKey of trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium?
The InChIKey is ZFDXLRWRBISSPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O3S/c1-20(2,3)14-12-18-8-4-16(5-9-18)17-6-10-19(11-7-17)13-15-24(21,22)23/h4-11H,12-15H2,1-3H3/q+2/p+1.
What are the key properties of trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium?
trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium has a molecular weight of 352.48 g/mol, XLogP of 0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium is sourced from PubChem (CID 134344418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).