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2D Structure
Also known as: 75345-27-6, Chebi:32025, Polidronium chloride (jan/inn), As-83276, D01912, A937800
Molecular Formula
C22H48Cl3N3O6
Molecular Weight
557.0  g/mol
InChI Key
OTIWYSKRSMXGNK-VHJGTCNUSA-K

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium;trichloride
2.1.2 InChI
InChI=1S/C22H48N3O6.3ClH/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31;;;/h3-6,26-31H,7-22H2,1-2H3;3*1H/q+3;;;/p-3/b5-3+,6-4+;;;
2.1.3 InChI Key
OTIWYSKRSMXGNK-VHJGTCNUSA-K
2.1.4 Canonical SMILES
C[N+](C)(CC=CC[N+](CCO)(CCO)CCO)CC=CC[N+](CCO)(CCO)CCO.[Cl-].[Cl-].[Cl-]
2.1.5 Isomeric SMILES
C[N+](C/C=C/C[N+](CCO)(CCO)CCO)(C/C=C/C[N+](CCO)(CCO)CCO)C.[Cl-].[Cl-].[Cl-]
2.2 Synonyms
2.2.1 MeSH Synonyms

1. Polyquad

2. Polyquaternium 1

3. Polyquaternium-1

2.2.2 Depositor-Supplied Synonyms

1. 75345-27-6

2. Chebi:32025

3. Polidronium Chloride (jan/inn)

4. As-83276

5. D01912

6. A937800

7. Q1493560

8. Dimethyl-bis[(e)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium;trichloride

2.3 Create Date
2005-10-11
3 Chemical and Physical Properties
Molecular Weight 557.0 g/mol
Molecular Formula C22H48Cl3N3O6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count20
Exact Mass555.260869 g/mol
Monoisotopic Mass555.260869 g/mol
Topological Polar Surface Area121 Ų
Heavy Atom Count34
Formal Charge0
Complexity424
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count4