1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;trisodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate

2.1.2 InChI

InChI=1S/C23H33N3O11.Ca.3Na/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;;;;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;;/q;+2;3*+1/p-5

2.1.3 InChI Key

NAHFLJIBOXGAOE-UHFFFAOYSA-I

2.1.4 Canonical SMILES

CCOC1=CC=C(C=C1)CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Ca+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. C20358

2.3 Create Date

2007-02-12

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₈CaN₃Na₃O₁₁
Molecular Weight	631.5 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	15
Exact Mass	631.1042824 g/mol
Monoisotopic Mass	631.1042824 g/mol
Topological Polar Surface Area	220 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	712
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	5

Caloxetate Trisodium

Caloxetate Trisodium

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