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ACTIVE PHARMA INGREDIENTS

5 API Suppliers, 1 USDMF, 4 Listed Suppliers, $ API Reference Price

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Chemistry

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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

Polyquaternium 1

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 Formula	C₂₂H₄₈Cl₃N₃O₆
Molecular Weight	557.0 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	20
Exact Mass	555.260869 g/mol
Monoisotopic Mass	555.260869 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	424
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4