[bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold

C19H23AuNO2S2-2 — CID 58131595

IUPAC[bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold
SMILESCc1ccc(OCCN(CCOc2ccc(C)cc2)C([S-])[S-])cc1.[Au]
InChIInChI=1S/C19H25NO2S2.Au/c1-15-3-7-17(8-4-15)21-13-11-20(19(23)24)12-14-22-18-9-5-16(2)6-10-18;/h3-10,19,23-24H,11-14H2,1-2H3;/p-2
InChIKeyZVJLPUILFWNVNQ-UHFFFAOYSA-L
MW558.50 g/mol
LogP3.44
Rot. Bonds9

About [bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold

[bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold (PubChem CID 58131595) has the molecular formula C19H23AuNO2S2-2 and a molecular weight of 558.50 g/mol. Its IUPAC name is [bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold.

Molecular Properties

Compound Name[bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold
PubChem CID58131595
Molecular FormulaC19H23AuNO2S2-2
Molecular Weight558.50 g/mol
Exact Mass558.08
IUPAC Name[bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold
SMILESCc1ccc(OCCN(CCOc2ccc(C)cc2)C([S-])[S-])cc1.[Au]
InChIInChI=1S/C19H25NO2S2.Au/c1-15-3-7-17(8-4-15)21-13-11-20(19(23)24)12-14-22-18-9-5-16(2)6-10-18;/h3-10,19,23-24H,11-14H2,1-2H3;/p-2
InChIKeyZVJLPUILFWNVNQ-UHFFFAOYSA-L
XLogP3.44
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]propan-1-ol
CID 62022201
N-[2-(4-methylphenoxy)ethyl]-N-propylpropan-1-amine
CID 5261957
4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833789
2-[methyl-[2-(4-methylphenoxy)ethyl]amino]acetic acid
CID 43386105
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid
CID 82329442
methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene)
CID 161180549
1-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzene
CID 2284217
2-[2-(4-methylphenoxy)ethyl-propylamino]acetic acid
CID 61007102
N-methyl-2-(4-methylphenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine
CID 47811404
[bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol
CID 58131449
N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide
CID 157424944

Frequently Asked Questions

What is the IUPAC name of [bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold?
The IUPAC name of [bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold (CID 58131595) is [bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold.
What is the SMILES notation for [bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold?
The canonical SMILES for [bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold is Cc1ccc(OCCN(CCOc2ccc(C)cc2)C([S-])[S-])cc1.[Au].
What is the InChIKey of [bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold?
The InChIKey is ZVJLPUILFWNVNQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H25NO2S2.Au/c1-15-3-7-17(8-4-15)21-13-11-20(19(23)24)12-14-22-18-9-5-16(2)6-10-18;/h3-10,19,23-24H,11-14H2,1-2H3;/p-2.
What are the key properties of [bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold?
[bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold has a molecular weight of 558.50 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold is sourced from PubChem (CID 58131595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).