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CAS 73581-79-0

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Chemistry

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Also known as: 73581-79-0, Xi3rcw71nc, Unii-xi3rcw71nc, Menadionenicotinamidebisulfite, Einecs 277-543-7, Nicotinamide 2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate

Molecular Formula

C₁₇H₁₆N₂O₆S

Molecular Weight

376.4 g/mol

InChI Key

DRDSBZXTAXDLDZ-UHFFFAOYSA-N

FDA UNII

XI3RCW71NC

1 2D Structure

CAS 73581-79-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonic acid;pyridine-3-carboxamide

2.1.2 InChI

InChI=1S/C11H10O5S.C6H6N2O/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;7-6(9)5-2-1-3-8-4-5/h2-5H,6H2,1H3,(H,14,15,16);1-4H,(H2,7,9)

2.1.3 InChI Key

DRDSBZXTAXDLDZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)O.C1=CC(=CN=C1)C(=O)N

2.2 Other Identifiers

2.2.1 UNII

XI3RCW71NC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 73581-79-0

2. Xi3rcw71nc

3. Unii-xi3rcw71nc

4. Menadionenicotinamidebisulfite

5. Einecs 277-543-7

6. Nicotinamide 2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate

7. 2-methyl-1,4-dioxo-3h-naphthalene-2-sulfonic Acid;pyridine-3-carboxamide

8. 2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic Acid; Pyridine-3-carboxamide

9. Methyl1,4-dioxo-2,3-dihydronaphthalene-2-sulfonate, Pyridine-3-carboxamide

10. 1,2,3,4-tetrahydro-2-methyl-1,4-dioxonaphthalene-2-sulphonic Acid,compound With Nicotin-3-amide (1:1)

2.4 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₆N₂O₆S
Molecular Weight	376.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	153
Heavy Atom Count	26
Formal Charge	0
Complexity	574
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2