2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine

C30H38N4S6 — CID 159571202

IUPAC2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine
SMILESCCCSSCCN.Cc1ccc(SSc2ccc(N)cc2)cc1.Nc1ccccc1SSc1ccccc1N
InChIInChI=1S/C13H13NS2.C12H12N2S2.C5H13NS2/c1-10-2-6-12(7-3-10)15-16-13-8-4-11(14)5-9-13;13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14;1-2-4-7-8-5-3-6/h2-9H,14H2,1H3;1-8H,13-14H2;2-6H2,1H3
InChIKeyMHVOAXWIHSLNRQ-UHFFFAOYSA-N
MW647.06 g/mol
LogP9.76
Rot. Bonds11

About 2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine

2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine (PubChem CID 159571202) has the molecular formula C30H38N4S6 and a molecular weight of 647.06 g/mol. Its IUPAC name is 2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine.

Molecular Properties

Compound Name2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine
PubChem CID159571202
Molecular FormulaC30H38N4S6
Molecular Weight647.06 g/mol
Exact Mass646.14
IUPAC Name2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine
SMILESCCCSSCCN.Cc1ccc(SSc2ccc(N)cc2)cc1.Nc1ccccc1SSc1ccccc1N
InChIInChI=1S/C13H13NS2.C12H12N2S2.C5H13NS2/c1-10-2-6-12(7-3-10)15-16-13-8-4-11(14)5-9-13;13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14;1-2-4-7-8-5-3-6/h2-9H,14H2,1H3;1-8H,13-14H2;2-6H2,1H3
InChIKeyMHVOAXWIHSLNRQ-UHFFFAOYSA-N
XLogP9.76
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.06
LogP ≤ 59.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine?
The IUPAC name of 2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine (CID 159571202) is 2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine.
What is the SMILES notation for 2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine?
The canonical SMILES for 2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine is CCCSSCCN.Cc1ccc(SSc2ccc(N)cc2)cc1.Nc1ccccc1SSc1ccccc1N.
What is the InChIKey of 2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine?
The InChIKey is MHVOAXWIHSLNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS2.C12H12N2S2.C5H13NS2/c1-10-2-6-12(7-3-10)15-16-13-8-4-11(14)5-9-13;13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14;1-2-4-7-8-5-3-6/h2-9H,14H2,1H3;1-8H,13-14H2;2-6H2,1H3.
What are the key properties of 2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine?
2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine has a molecular weight of 647.06 g/mol, XLogP of 9.76, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-methylphenyl)disulfanyl]aniline;2-(propyldisulfanyl)ethanamine is sourced from PubChem (CID 159571202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).