11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione

C22H21NO2S4 — CID 130404464

IUPAC11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione
SMILESCCCCCCCCn1c(=O)c2c3sccc3sc2c2sc3ccsc3c2c1=O
InChIInChI=1S/C22H21NO2S4/c1-2-3-4-5-6-7-10-23-21(24)15-17-13(8-11-26-17)28-19(15)20-16(22(23)25)18-14(29-20)9-12-27-18/h8-9,11-12H,2-7,10H2,1H3
InChIKeyNSUJHCDUHZRWMS-UHFFFAOYSA-N
MW459.68 g/mol
LogP7.43
Rot. Bonds7

About 11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione

11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione (PubChem CID 130404464) has the molecular formula C22H21NO2S4 and a molecular weight of 459.68 g/mol. Its IUPAC name is 11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione.

Molecular Properties

Compound Name11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione
PubChem CID130404464
Molecular FormulaC22H21NO2S4
Molecular Weight459.68 g/mol
Exact Mass459.05
IUPAC Name11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione
SMILESCCCCCCCCn1c(=O)c2c3sccc3sc2c2sc3ccsc3c2c1=O
InChIInChI=1S/C22H21NO2S4/c1-2-3-4-5-6-7-10-23-21(24)15-17-13(8-11-26-17)28-19(15)20-16(22(23)25)18-14(29-20)9-12-27-18/h8-9,11-12H,2-7,10H2,1H3
InChIKeyNSUJHCDUHZRWMS-UHFFFAOYSA-N
XLogP7.43
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione?
The IUPAC name of 11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione (CID 130404464) is 11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione.
What is the SMILES notation for 11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione?
The canonical SMILES for 11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione is CCCCCCCCn1c(=O)c2c3sccc3sc2c2sc3ccsc3c2c1=O.
What is the InChIKey of 11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione?
The InChIKey is NSUJHCDUHZRWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S4/c1-2-3-4-5-6-7-10-23-21(24)15-17-13(8-11-26-17)28-19(15)20-16(22(23)25)18-14(29-20)9-12-27-18/h8-9,11-12H,2-7,10H2,1H3.
What are the key properties of 11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione?
11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione has a molecular weight of 459.68 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione is sourced from PubChem (CID 130404464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).