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5418-43-9 | Sodium 2-isopropyl-5-methyl-4-((4-oxocyclohexa-2,5-dien-1-ylidene);amino);phenolate
CAS No: 5418-43-9 Catalog No: AG003UT5 MDL No:MFCD00058962
Product Description
Catalog Number:
AG003UT5
Chemical Name:
Sodium 2-isopropyl-5-methyl-4-((4-oxocyclohexa-2,5-dien-1-ylidene);amino);phenolate
CAS Number:
5418-43-9
Molecular Formula:
C16H16NNaO2
Molecular Weight:
277.2935
MDL Number:
MFCD00058962
IUPAC Name:
sodium;5-methyl-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-propan-2-ylphenolate
InChI:
InChI=1S/C16H17NO2.Na/c1-10(2)14-9-15(11(3)8-16(14)19)17-12-4-6-13(18)7-5-12;/h4-10,19H,1-3H3;/q;+1/p-1
InChI Key:
VSHCTHOZOJWONF-UHFFFAOYSA-M
SMILES:
CC(c1cc(N=C2C=CC(=O)C=C2)c(cc1[O-])C)C.[Na+]
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.108g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
277.299g/mol
Monoisotopic Mass:
277.108g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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