bis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate

C16H44Cl2Cr2N8O10 — CID 139073199

IUPACbis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate
SMILESNCCCN.NCCCN.NCCCN.NCCCN.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Cl-].[Cl-].[Cr+3].[Cr+3]
InChIInChI=1S/4C3H10N2.2C2H2O4.2ClH.2Cr.2H2O/c4*4-2-1-3-5;2*3-1(4)2(5)6;;;;;;/h4*1-5H2;2*(H,3,4)(H,5,6);2*1H;;;2*1H2/q;;;;;;;;2*+3;;/p-6
InChIKeySFABDGKGZOZJIZ-UHFFFAOYSA-H
MW683.47 g/mol
LogP-17.50
Rot. Bonds8

About bis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate

bis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate (PubChem CID 139073199) has the molecular formula C16H44Cl2Cr2N8O10 and a molecular weight of 683.47 g/mol. Its IUPAC name is bis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate.

Molecular Properties

Compound Namebis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate
PubChem CID139073199
Molecular FormulaC16H44Cl2Cr2N8O10
Molecular Weight683.47 g/mol
Exact Mass682.14
IUPAC Namebis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate
SMILESNCCCN.NCCCN.NCCCN.NCCCN.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Cl-].[Cl-].[Cr+3].[Cr+3]
InChIInChI=1S/4C3H10N2.2C2H2O4.2ClH.2Cr.2H2O/c4*4-2-1-3-5;2*3-1(4)2(5)6;;;;;;/h4*1-5H2;2*(H,3,4)(H,5,6);2*1H;;;2*1H2/q;;;;;;;;2*+3;;/p-6
InChIKeySFABDGKGZOZJIZ-UHFFFAOYSA-H
XLogP-17.50
TPSA431.68 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.47
LogP ≤ 5-17.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diamine;oxalate;platinum(2+)
CID 3038580
bis(ethane-1,2-diamine);oxalate;platinum(2+)
CID 175317539
octacesium;oxalate;dihydrate
CID 164888483
cesium oxalate
CID 53436195
sodium;2-aminoacetate;chromium(3+);trichloride
CID 24848593
acetic acid;propane-1,3-diamine
CID 158444659
magnesium;oxalate;tetrahydrate
CID 171477139
zinc;oxalate;dihydrate
CID 516787
oxalate;bis(yttrium(3+));hydrate
CID 516803
zinc;oxalate;hexahydrate
CID 175037581
lanthanum;oxalate;nonahydrate
CID 172983604
potassium;iron(3+);oxalate;trihydrate
CID 102601672

Frequently Asked Questions

What is the IUPAC name of bis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate?
The IUPAC name of bis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate (CID 139073199) is bis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate.
What is the SMILES notation for bis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate?
The canonical SMILES for bis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate is NCCCN.NCCCN.NCCCN.NCCCN.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Cl-].[Cl-].[Cr+3].[Cr+3].
What is the InChIKey of bis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate?
The InChIKey is SFABDGKGZOZJIZ-UHFFFAOYSA-H. The full InChI is InChI=1S/4C3H10N2.2C2H2O4.2ClH.2Cr.2H2O/c4*4-2-1-3-5;2*3-1(4)2(5)6;;;;;;/h4*1-5H2;2*(H,3,4)(H,5,6);2*1H;;;2*1H2/q;;;;;;;;2*+3;;/p-6.
What are the key properties of bis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate?
bis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate has a molecular weight of 683.47 g/mol, XLogP of -17.50, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chromium(3+));oxalate;tetrakis(propane-1,3-diamine);dichloride;dihydrate is sourced from PubChem (CID 139073199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).