(2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate

C72H70N8Ni2O30 — CID 139044158

IUPAC(2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate
SMILESO.O.O.O.O.O.O=C(O)C[C@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-].O=C([O-])C[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O.O=C([O-])C[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O.[Ni+2].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/4C12H8N2.3C8H10O8.2Ni.6H2O/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12;;;;;;;;/h4*1-8H;3*3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16);;;6*1H2/q;;;;;;;2*+2;;;;;;/p-4/t;;;;3*3-,4+;;;;;;;;
InChIKeyIJQPVKIRLICDTF-QYCXZXRZSA-J
MW1644.76 g/mol
LogP-1.15
Rot. Bonds21

About (2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate

(2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate (PubChem CID 139044158) has the molecular formula C72H70N8Ni2O30 and a molecular weight of 1644.76 g/mol. Its IUPAC name is (2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate.

Molecular Properties

Compound Name(2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate
PubChem CID139044158
Molecular FormulaC72H70N8Ni2O30
Molecular Weight1644.76 g/mol
Exact Mass1642.29
IUPAC Name(2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate
SMILESO.O.O.O.O.O.O=C(O)C[C@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-].O=C([O-])C[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O.O=C([O-])C[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O.[Ni+2].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/4C12H8N2.3C8H10O8.2Ni.6H2O/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12;;;;;;;;/h4*1-8H;3*3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16);;;6*1H2/q;;;;;;;2*+2;;;;;;/p-4/t;;;;3*3-,4+;;;;;;;;
InChIKeyIJQPVKIRLICDTF-QYCXZXRZSA-J
XLogP-1.15
TPSA751.04 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.76
LogP ≤ 5-1.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate with MolForge

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Related Compounds

Antineoplastic-619178
CID 24202028
Bis(2-methyllactato-O,O')(1,10-phenanthroline-N,N') copper(II) dihydrate
CID 139036623
copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate
CID 139044159
mu-2-hydroxybutanedioato-1kappa^2^O^4^,O^4'^:2kappa^2^O^2^,O^2^-nitrato-2kappaO-tris(1,10-phenanthroline)-1kappa^4^N,N';2kappa^2^N,N'-dicopper(II) nitrate tetrahydrate
CID 139059307
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate
CID 139061391
di-mu-acetato-kappa^4^O:O'-bis[bis(1,10-phenanthroline-kappa^2^N,N')manganese(II)] bis(perchlorate)
CID 139068445
tris(1,10-phenanthroline)zinc(II) nitrate bis(glutaric acid) dihydrate
CID 139068681
mu-Aqua-kappa^2^O:O-di-mu-phenylacetato-kappa^2^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(phenylacetato-kappaO)cobalt(II)]
CID 139068707
Tris(phenanthroline-kappa^2^N,N')nickel(II) bis(malate) tetrahydrate
CID 139070565
Bis(1,10-phenanthroline-kappa^2^N,N')(phenethylmalonate-kappa^2^O,O')zinc(II) octahydrate
CID 139070568
Hexakis(mu-naphthalene-1-acetato)bis[(1,10-phenanthroline)praseodymium(III)] N,N-dimethylformamide solvate
CID 139073043
(Heptanedioato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')zinc(II) hexahydrate
CID 139074480

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate?
The IUPAC name of (2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate (CID 139044158) is (2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate.
What is the SMILES notation for (2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate?
The canonical SMILES for (2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate is O.O.O.O.O.O.O=C(O)C[C@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-].O=C([O-])C[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O.O=C([O-])C[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O.[Ni+2].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of (2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate?
The InChIKey is IJQPVKIRLICDTF-QYCXZXRZSA-J. The full InChI is InChI=1S/4C12H8N2.3C8H10O8.2Ni.6H2O/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12;;;;;;;;/h4*1-8H;3*3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16);;;6*1H2/q;;;;;;;2*+2;;;;;;/p-4/t;;;;3*3-,4+;;;;;;;;.
What are the key properties of (2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate?
(2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate has a molecular weight of 1644.76 g/mol, XLogP of -1.15, 21 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate is sourced from PubChem (CID 139044158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).