CAS 58493-50-8

1 2D Structure

CAS 58493-50-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(4-hydroxy-3-methoxyphenyl)methyl]octadecanimidate

2.1.2 InChI

InChI=1S/C26H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h19-21,28H,3-18,22H2,1-2H3,(H,27,29)/p-1

2.1.3 InChI Key

SBFFPOWNFONUBK-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCC(=NCC1=CC(=C(C=C1)O)OC)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ex-a732

2.3 Create Date

2016-09-06

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₄₄NO₃-
Molecular Weight	418.6 g/mol
XLogP3	10.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	19
Exact Mass	418.33211927 g/mol
Monoisotopic Mass	418.33211927 g/mol
Topological Polar Surface Area	64.9 Å²
Heavy Atom Count	30
Formal Charge	-1
Complexity	413
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	1

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