CID 6396229

C12H69In7O36+6 — CID 6396229

IUPAC—
SMILESO.O.O.O.O.O.OC(O)C(O)O.OC(O)C(O)O.OC(O)C(O)O.OC(O)C(O)O.OC(O)C(O)O.OC(O)C(O)O.[InH].[InH].[InH].[In].[In].[In].[In].[OH3+].[OH3+].[OH3+].[OH3+].[OH3+].[OH3+]
InChIInChI=1S/6C2H6O4.7In.12H2O.3H/c6*3-1(4)2(5)6;;;;;;;;;;;;;;;;;;;;;;/h6*1-6H;;;;;;;;12*1H2;;;/p+6
InChIKeyAUTPAFWNKJEKFE-UHFFFAOYSA-T
MW1593.37 g/mol
LogP-28.30
Rot. Bonds6

About CID 6396229

CID 6396229 (PubChem CID 6396229) has the molecular formula C12H69In7O36+6 and a molecular weight of 1593.37 g/mol.

Molecular Properties

Compound NameCID 6396229
PubChem CID6396229
Molecular FormulaC12H69In7O36+6
Molecular Weight1593.37 g/mol
Exact Mass1593.68
IUPAC Name—
SMILESO.O.O.O.O.O.OC(O)C(O)O.OC(O)C(O)O.OC(O)C(O)O.OC(O)C(O)O.OC(O)C(O)O.OC(O)C(O)O.[InH].[InH].[InH].[In].[In].[In].[In].[OH3+].[OH3+].[OH3+].[OH3+].[OH3+].[OH3+]
InChIInChI=1S/6C2H6O4.7In.12H2O.3H/c6*3-1(4)2(5)6;;;;;;;;;;;;;;;;;;;;;;/h6*1-6H;;;;;;;;12*1H2;;;/p+6
InChIKeyAUTPAFWNKJEKFE-UHFFFAOYSA-T
XLogP-28.30
TPSA872.52 Ų
H-Bond Donors24
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001593.37
LogP ≤ 5-28.30
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

hexakis(ethane-1,1,2,2-tetrol);ruthenium;tetrahydrate
CID 58875440
butane-1,1,2,3,4,4-hexol
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carbanylium;copper;ethane-1,1,2,2-tetrol
CID 58811114
dizinc;carbanide;ethane-1,1,2,2-tetrol
CID 59911813
dichloromethanol;hydrate
CID 90388794
ethane-1,1-diol;hydrate
CID 86643495
Indium(III) isopropoxide
CID 159258374
dioxidanium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);ethane-1,1,2,2-tetrol;nickel
CID 6398134
2-sulfanylethane-1,1,2-triol
CID 14440976
tris(propan-2-ol);titanium;hydrate
CID 22645817
hexakis(ethane-1,1-diol);lanthanum;tetrahydrate
CID 5254960
hexakis(ethane-1,1-diol);zinc;hydrate
CID 177286593

Frequently Asked Questions

What is the IUPAC name of CID 6396229?
The IUPAC name of CID 6396229 (CID 6396229) is not available.
What is the SMILES notation for CID 6396229?
The canonical SMILES for CID 6396229 is O.O.O.O.O.O.OC(O)C(O)O.OC(O)C(O)O.OC(O)C(O)O.OC(O)C(O)O.OC(O)C(O)O.OC(O)C(O)O.[InH].[InH].[InH].[In].[In].[In].[In].[OH3+].[OH3+].[OH3+].[OH3+].[OH3+].[OH3+].
What is the InChIKey of CID 6396229?
The InChIKey is AUTPAFWNKJEKFE-UHFFFAOYSA-T. The full InChI is InChI=1S/6C2H6O4.7In.12H2O.3H/c6*3-1(4)2(5)6;;;;;;;;;;;;;;;;;;;;;;/h6*1-6H;;;;;;;;12*1H2;;;/p+6.
What are the key properties of CID 6396229?
CID 6396229 has a molecular weight of 1593.37 g/mol, XLogP of -28.30, 6 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6396229 is sourced from PubChem (CID 6396229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).