CID 139199107

C24H82Cl2Gd2Ge2N18S6 — CID 139199107

IUPAC—
SMILESNCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.S1[Ge]S[Ge]1.[Cl-].[Cl-].[Gd+3].[Gd+3].[SH-].[SH-].[SH-].[SH-]
InChIInChI=1S/6C4H13N3.2ClH.2Gd.Ge2S2.4H2S/c6*5-1-3-7-4-2-6;;;;;1-3-2-4-1;;;;/h6*7H,1-6H2;2*1H;;;;4*1H2/q;;;;;;;;2*+3;;;;;/p-6
InChIKeyVJILQYZBSSAPRD-UHFFFAOYSA-H
MW1346.07 g/mol
LogP-15.58
Rot. Bonds24

About CID 139199107

CID 139199107 (PubChem CID 139199107) has the molecular formula C24H82Cl2Gd2Ge2N18S6 and a molecular weight of 1346.07 g/mol.

Molecular Properties

Compound NameCID 139199107
PubChem CID139199107
Molecular FormulaC24H82Cl2Gd2Ge2N18S6
Molecular Weight1346.07 g/mol
Exact Mass1348.16
IUPAC Name—
SMILESNCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.S1[Ge]S[Ge]1.[Cl-].[Cl-].[Gd+3].[Gd+3].[SH-].[SH-].[SH-].[SH-]
InChIInChI=1S/6C4H13N3.2ClH.2Gd.Ge2S2.4H2S/c6*5-1-3-7-4-2-6;;;;;1-3-2-4-1;;;;/h6*7H,1-6H2;2*1H;;;;4*1H2/q;;;;;;;;2*+3;;;;;/p-6
InChIKeyVJILQYZBSSAPRD-UHFFFAOYSA-H
XLogP-15.58
TPSA384.42 Ų
H-Bond Donors18
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.07
LogP ≤ 5-15.58
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1024

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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Frequently Asked Questions

What is the IUPAC name of CID 139199107?
The IUPAC name of CID 139199107 (CID 139199107) is not available.
What is the SMILES notation for CID 139199107?
The canonical SMILES for CID 139199107 is NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.S1[Ge]S[Ge]1.[Cl-].[Cl-].[Gd+3].[Gd+3].[SH-].[SH-].[SH-].[SH-].
What is the InChIKey of CID 139199107?
The InChIKey is VJILQYZBSSAPRD-UHFFFAOYSA-H. The full InChI is InChI=1S/6C4H13N3.2ClH.2Gd.Ge2S2.4H2S/c6*5-1-3-7-4-2-6;;;;;1-3-2-4-1;;;;/h6*7H,1-6H2;2*1H;;;;4*1H2/q;;;;;;;;2*+3;;;;;/p-6.
What are the key properties of CID 139199107?
CID 139199107 has a molecular weight of 1346.07 g/mol, XLogP of -15.58, 24 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139199107 is sourced from PubChem (CID 139199107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).