2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole

C38H48N2S3 — CID 90049106

IUPAC2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole
SMILESCCCCCCCCCCCCCCCCCCCc1ccc2c(c1)sc1c2sc2c3ccc(-c4ncc[nH]4)cc3sc21
InChIInChI=1S/C38H48N2S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-20-22-30-32(26-28)41-36-34(30)43-35-31-23-21-29(38-39-24-25-40-38)27-33(31)42-37(35)36/h20-27H,2-19H2,1H3,(H,39,40)
InChIKeyUCANNMQKAOEKFE-UHFFFAOYSA-N
MW629.02 g/mol
LogP14.07
Rot. Bonds19

About 2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole

2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole (PubChem CID 90049106) has the molecular formula C38H48N2S3 and a molecular weight of 629.02 g/mol. Its IUPAC name is 2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole.

Molecular Properties

Compound Name2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole
PubChem CID90049106
Molecular FormulaC38H48N2S3
Molecular Weight629.02 g/mol
Exact Mass628.30
IUPAC Name2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole
SMILESCCCCCCCCCCCCCCCCCCCc1ccc2c(c1)sc1c2sc2c3ccc(-c4ncc[nH]4)cc3sc21
InChIInChI=1S/C38H48N2S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-20-22-30-32(26-28)41-36-34(30)43-35-31-23-21-29(38-39-24-25-40-38)27-33(31)42-37(35)36/h20-27H,2-19H2,1H3,(H,39,40)
InChIKeyUCANNMQKAOEKFE-UHFFFAOYSA-N
XLogP14.07
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.02
LogP ≤ 514.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole?
The IUPAC name of 2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole (CID 90049106) is 2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole.
What is the SMILES notation for 2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole?
The canonical SMILES for 2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole is CCCCCCCCCCCCCCCCCCCc1ccc2c(c1)sc1c2sc2c3ccc(-c4ncc[nH]4)cc3sc21.
What is the InChIKey of 2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole?
The InChIKey is UCANNMQKAOEKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-20-22-30-32(26-28)41-36-34(30)43-35-31-23-21-29(38-39-24-25-40-38)27-33(31)42-37(35)36/h20-27H,2-19H2,1H3,(H,39,40).
What are the key properties of 2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole?
2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole has a molecular weight of 629.02 g/mol, XLogP of 14.07, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole is sourced from PubChem (CID 90049106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).