CAS 9041-08-1

1 2D Structure

CAS 9041-08-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-[3,5-bis(2-hydroxyethyl)-1,3,5-triazinan-1-yl]ethanolate

2.1.2 InChI

InChI=1S/C9H20N3O3.Na/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15;/h13-14H,1-9H2;/q-1;+1

2.1.3 InChI Key

YOMTXLQWRQUKAK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1N(CN(CN1CCO)CC[O-])CCO.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 9041-08-1

2. Heparin, Sodium Salt

3. Nadroparin Sodium

4. Heparin Sodium Salt (mw 15kda)

5. D78319

2.3 Create Date

2016-05-17

3 Chemical and Physical Properties

Molecular Formula	C₉H₂₀N₃NaO₃
Molecular Weight	241.26 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	73.2
Heavy Atom Count	16
Formal Charge	0
Complexity	162
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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