CID 139263461

C50H52Ag2N4O6S2 — CID 139263461

IUPAC—
SMILESCCc1cccc(CC)c1N1[C]N(c2ccccc2S(=O)(=O)O)[C@@H](c2ccccc2)C1.CCc1cccc(CC)c1N1[C]N(c2ccccc2S(=O)(=O)O)[C@H](c2ccccc2)C1.[Ag].[Ag]
InChIInChI=1S/2C25H26N2O3S.2Ag/c2*1-3-19-13-10-14-20(4-2)25(19)26-17-23(21-11-6-5-7-12-21)27(18-26)22-15-8-9-16-24(22)31(28,29)30;;/h2*5-16,23H,3-4,17H2,1-2H3,(H,28,29,30);;/t2*23-;;/m10../s1
InChIKeyISHDSFQEWRHHDY-MRMAFYIGSA-N
MW1084.86 g/mol
LogP10.24
Rot. Bonds12

About CID 139263461

CID 139263461 (PubChem CID 139263461) has the molecular formula C50H52Ag2N4O6S2 and a molecular weight of 1084.86 g/mol.

Molecular Properties

Compound NameCID 139263461
PubChem CID139263461
Molecular FormulaC50H52Ag2N4O6S2
Molecular Weight1084.86 g/mol
Exact Mass1082.14
IUPAC Name—
SMILESCCc1cccc(CC)c1N1[C]N(c2ccccc2S(=O)(=O)O)[C@@H](c2ccccc2)C1.CCc1cccc(CC)c1N1[C]N(c2ccccc2S(=O)(=O)O)[C@H](c2ccccc2)C1.[Ag].[Ag]
InChIInChI=1S/2C25H26N2O3S.2Ag/c2*1-3-19-13-10-14-20(4-2)25(19)26-17-23(21-11-6-5-7-12-21)27(18-26)22-15-8-9-16-24(22)31(28,29)30;;/h2*5-16,23H,3-4,17H2,1-2H3,(H,28,29,30);;/t2*23-;;/m10../s1
InChIKeyISHDSFQEWRHHDY-MRMAFYIGSA-N
XLogP10.24
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.86
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 139263461?
The IUPAC name of CID 139263461 (CID 139263461) is not available.
What is the SMILES notation for CID 139263461?
The canonical SMILES for CID 139263461 is CCc1cccc(CC)c1N1[C]N(c2ccccc2S(=O)(=O)O)[C@@H](c2ccccc2)C1.CCc1cccc(CC)c1N1[C]N(c2ccccc2S(=O)(=O)O)[C@H](c2ccccc2)C1.[Ag].[Ag].
What is the InChIKey of CID 139263461?
The InChIKey is ISHDSFQEWRHHDY-MRMAFYIGSA-N. The full InChI is InChI=1S/2C25H26N2O3S.2Ag/c2*1-3-19-13-10-14-20(4-2)25(19)26-17-23(21-11-6-5-7-12-21)27(18-26)22-15-8-9-16-24(22)31(28,29)30;;/h2*5-16,23H,3-4,17H2,1-2H3,(H,28,29,30);;/t2*23-;;/m10../s1.
What are the key properties of CID 139263461?
CID 139263461 has a molecular weight of 1084.86 g/mol, XLogP of 10.24, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139263461 is sourced from PubChem (CID 139263461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).