CID 139199109

C16H58Er2Ge2N12O2S6 — CID 139199109

IUPAC—
SMILESNCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.S1[Ge]S[Ge]1.[Er+3].[Er+3].[OH-].[OH-].[SH-].[SH-].[SH-].[SH-]
InChIInChI=1S/4C4H13N3.2Er.Ge2S2.2H2O.4H2S/c4*5-1-3-7-4-2-6;;;1-3-2-4-1;;;;;;/h4*7H,1-6H2;;;;6*1H2/q;;;;2*+3;;;;;;;/p-6
InChIKeyQEVGLMBUQZOMSP-UHFFFAOYSA-H
MW1122.86 g/mol
LogP-6.93
Rot. Bonds16

About CID 139199109

CID 139199109 (PubChem CID 139199109) has the molecular formula C16H58Er2Ge2N12O2S6 and a molecular weight of 1122.86 g/mol.

Molecular Properties

Compound NameCID 139199109
PubChem CID139199109
Molecular FormulaC16H58Er2Ge2N12O2S6
Molecular Weight1122.86 g/mol
Exact Mass1122.02
IUPAC Name—
SMILESNCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.S1[Ge]S[Ge]1.[Er+3].[Er+3].[OH-].[OH-].[SH-].[SH-].[SH-].[SH-]
InChIInChI=1S/4C4H13N3.2Er.Ge2S2.2H2O.4H2S/c4*5-1-3-7-4-2-6;;;1-3-2-4-1;;;;;;/h4*7H,1-6H2;;;;6*1H2/q;;;;2*+3;;;;;;;/p-6
InChIKeyQEVGLMBUQZOMSP-UHFFFAOYSA-H
XLogP-6.93
TPSA316.28 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.86
LogP ≤ 5-6.93
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-(2-aminoethyl)ethane-1,2-diamine
CID 159410169
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 5565
N'-(2-fluoroethyl)ethane-1,2-diamine
CID 80696987
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;pentahydrochloride
CID 10150970
bis(N'-(2-aminoethyl)ethane-1,2-diamine);antimony(5+);dysprosium(3+);tetrasulfide
CID 139196463
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;ethene
CID 159799374
1-(2-aminoethylamino)-4-[2-(2-aminoethylamino)ethylamino]butane-2,3-diol
CID 88677444
N'-[2-[2-(fluoroamino)ethylamino]ethyl]ethane-1,2-diamine
CID 87318857
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
CID 23206687
N'-(2-aminoethyl)-N-(3-aminopropyl)butane-1,4-diamine
CID 118361903
N'-(2-isocyanoethyl)ethane-1,2-diamine
CID 22889458
N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;antimony(5+);ethane-1,2-diamine;lanthanum(3+);tetrakis(selenium(2-))
CID 139165833

Frequently Asked Questions

What is the IUPAC name of CID 139199109?
The IUPAC name of CID 139199109 (CID 139199109) is not available.
What is the SMILES notation for CID 139199109?
The canonical SMILES for CID 139199109 is NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.S1[Ge]S[Ge]1.[Er+3].[Er+3].[OH-].[OH-].[SH-].[SH-].[SH-].[SH-].
What is the InChIKey of CID 139199109?
The InChIKey is QEVGLMBUQZOMSP-UHFFFAOYSA-H. The full InChI is InChI=1S/4C4H13N3.2Er.Ge2S2.2H2O.4H2S/c4*5-1-3-7-4-2-6;;;1-3-2-4-1;;;;;;/h4*7H,1-6H2;;;;6*1H2/q;;;;2*+3;;;;;;;/p-6.
What are the key properties of CID 139199109?
CID 139199109 has a molecular weight of 1122.86 g/mol, XLogP of -6.93, 16 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139199109 is sourced from PubChem (CID 139199109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).