6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine

C34H51FN4O2S — CID 18699072

IUPAC6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCCCCCCCC)c(Sc3ccccc3N)c(F)c(OCCCCCCCCCC)c21
InChIInChI=1S/C34H51FN4O2S/c1-3-5-7-9-11-13-15-19-23-40-30-27-28(34(38)39-33(27)37)31(41-24-20-16-14-12-10-8-6-4-2)32(29(30)35)42-26-22-18-17-21-25(26)36/h17-18,21-22H,3-16,19-20,23-24,36H2,1-2H3,(H3,37,38,39)
InChIKeyILYQNUFMCPRZGX-UHFFFAOYSA-N
MW598.87 g/mol
LogP9.64
Rot. Bonds22

About 6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine

6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine (PubChem CID 18699072) has the molecular formula C34H51FN4O2S and a molecular weight of 598.87 g/mol. Its IUPAC name is 6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine.

Molecular Properties

Compound Name6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine
PubChem CID18699072
Molecular FormulaC34H51FN4O2S
Molecular Weight598.87 g/mol
Exact Mass598.37
IUPAC Name6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCCCCCCCC)c(Sc3ccccc3N)c(F)c(OCCCCCCCCCC)c21
InChIInChI=1S/C34H51FN4O2S/c1-3-5-7-9-11-13-15-19-23-40-30-27-28(34(38)39-33(27)37)31(41-24-20-16-14-12-10-8-6-4-2)32(29(30)35)42-26-22-18-17-21-25(26)36/h17-18,21-22H,3-16,19-20,23-24,36H2,1-2H3,(H3,37,38,39)
InChIKeyILYQNUFMCPRZGX-UHFFFAOYSA-N
XLogP9.64
TPSA106.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine?
The IUPAC name of 6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine (CID 18699072) is 6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine.
What is the SMILES notation for 6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine?
The canonical SMILES for 6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine is [H]/N=C1\N=C(N)c2c(OCCCCCCCCCC)c(Sc3ccccc3N)c(F)c(OCCCCCCCCCC)c21.
What is the InChIKey of 6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine?
The InChIKey is ILYQNUFMCPRZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51FN4O2S/c1-3-5-7-9-11-13-15-19-23-40-30-27-28(34(38)39-33(27)37)31(41-24-20-16-14-12-10-8-6-4-2)32(29(30)35)42-26-22-18-17-21-25(26)36/h17-18,21-22H,3-16,19-20,23-24,36H2,1-2H3,(H3,37,38,39).
What are the key properties of 6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine?
6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine has a molecular weight of 598.87 g/mol, XLogP of 9.64, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine is sourced from PubChem (CID 18699072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).