Trans-1,2-Cyclohexanediaminetetraacetic Acid

Synopsis, Chemistry

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Trans-1,2-Cyclohexanediaminetetraacetic Acid

Also known as: Schembl158417, Zinc59836766

Molecular Formula

C₁₄H₂₂N₂O₈

Molecular Weight

346.33 g/mol

InChI Key

NSPPFRZQTREKEM-UONOGXRCSA-N

1 2D Structure

Trans-1,2-Cyclohexanediaminetetraacetic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2R,3S)-2,3-diamino-1,2,3-tris(carboxymethyl)cyclohexyl]acetic acid

2.1.2 InChI

InChI=1S/C14H22N2O8/c15-13(6-10(21)22)3-1-2-12(4-8(17)18,5-9(19)20)14(13,16)7-11(23)24/h1-7,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t13-,14+/m0/s1

2.1.3 InChI Key

NSPPFRZQTREKEM-UONOGXRCSA-N

2.1.4 Canonical SMILES

C1CC(C(C(C1)(CC(=O)O)N)(CC(=O)O)N)(CC(=O)O)CC(=O)O

2.1.5 Isomeric SMILES

C1C[C@@]([C@](C(C1)(CC(=O)O)CC(=O)O)(CC(=O)O)N)(CC(=O)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl158417

2. Zinc59836766

2.3 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₂N₂O₈
Molecular Weight	346.33 g/mol
XLogP3	-6.4
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	346.13761566 g/mol
Monoisotopic Mass	346.13761566 g/mol
Topological Polar Surface Area	201 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	547
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1