CID 56928567

C26H30ClN2O3RuS — CID 56928567

IUPAC—
SMILESC[C]1[CH][CH][C](COCC[N-][C@H](c2ccccc2)[C@H]([N-]S(C)(=O)=O)c2ccccc2)[CH][C]1C.[Cl-].[Ru+3]
InChIInChI=1S/C26H30N2O3S.ClH.Ru/c1-20-14-15-22(18-21(20)2)19-31-17-16-27-25(23-10-6-4-7-11-23)26(28-32(3,29)30)24-12-8-5-9-13-24;;/h4-15,18,25-26H,16-17,19H2,1-3H3;1H;/q-2;;+3/p-1/t25-,26-;;/m1../s1
InChIKeyKOTMDFOQGLTGLZ-KUSCCAPHSA-M
MW587.13 g/mol
LogP2.58
Rot. Bonds11

About CID 56928567

CID 56928567 (PubChem CID 56928567) has the molecular formula C26H30ClN2O3RuS and a molecular weight of 587.13 g/mol.

Molecular Properties

Compound NameCID 56928567
PubChem CID56928567
Molecular FormulaC26H30ClN2O3RuS
Molecular Weight587.13 g/mol
Exact Mass587.07
IUPAC Name—
SMILESC[C]1[CH][CH][C](COCC[N-][C@H](c2ccccc2)[C@H]([N-]S(C)(=O)=O)c2ccccc2)[CH][C]1C.[Cl-].[Ru+3]
InChIInChI=1S/C26H30N2O3S.ClH.Ru/c1-20-14-15-22(18-21(20)2)19-31-17-16-27-25(23-10-6-4-7-11-23)26(28-32(3,29)30)24-12-8-5-9-13-24;;/h4-15,18,25-26H,16-17,19H2,1-3H3;1H;/q-2;;+3/p-1/t25-,26-;;/m1../s1
InChIKeyKOTMDFOQGLTGLZ-KUSCCAPHSA-M
XLogP2.58
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.13
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 56928567?
The IUPAC name of CID 56928567 (CID 56928567) is not available.
What is the SMILES notation for CID 56928567?
The canonical SMILES for CID 56928567 is C[C]1[CH][CH][C](COCC[N-][C@H](c2ccccc2)[C@H]([N-]S(C)(=O)=O)c2ccccc2)[CH][C]1C.[Cl-].[Ru+3].
What is the InChIKey of CID 56928567?
The InChIKey is KOTMDFOQGLTGLZ-KUSCCAPHSA-M. The full InChI is InChI=1S/C26H30N2O3S.ClH.Ru/c1-20-14-15-22(18-21(20)2)19-31-17-16-27-25(23-10-6-4-7-11-23)26(28-32(3,29)30)24-12-8-5-9-13-24;;/h4-15,18,25-26H,16-17,19H2,1-3H3;1H;/q-2;;+3/p-1/t25-,26-;;/m1../s1.
What are the key properties of CID 56928567?
CID 56928567 has a molecular weight of 587.13 g/mol, XLogP of 2.58, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56928567 is sourced from PubChem (CID 56928567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).