6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C35H60N2O4 — CID 167042078

IUPAC6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCCCCCCC(C)C(C)CCCCCCCCN1C(=O)C2CC3C(=O)N(C(CC)CC)C(=O)C3CC2C1=O
InChIInChI=1S/C35H60N2O4/c1-6-9-10-11-14-17-20-25(4)26(5)21-18-15-12-13-16-19-22-36-32(38)28-23-30-31(24-29(28)33(36)39)35(41)37(34(30)40)27(7-2)8-3/h25-31H,6-24H2,1-5H3
InChIKeyDEMAWIGVMFQCQU-UHFFFAOYSA-N
MW572.88 g/mol
LogP7.92
Rot. Bonds20

About 6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 167042078) has the molecular formula C35H60N2O4 and a molecular weight of 572.88 g/mol. Its IUPAC name is 6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID167042078
Molecular FormulaC35H60N2O4
Molecular Weight572.88 g/mol
Exact Mass572.46
IUPAC Name6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCCCCCCC(C)C(C)CCCCCCCCN1C(=O)C2CC3C(=O)N(C(CC)CC)C(=O)C3CC2C1=O
InChIInChI=1S/C35H60N2O4/c1-6-9-10-11-14-17-20-25(4)26(5)21-18-15-12-13-16-19-22-36-32(38)28-23-30-31(24-29(28)33(36)39)35(41)37(34(30)40)27(7-2)8-3/h25-31H,6-24H2,1-5H3
InChIKeyDEMAWIGVMFQCQU-UHFFFAOYSA-N
XLogP7.92
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 167042078) is 6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCCCCCCCC(C)C(C)CCCCCCCCN1C(=O)C2CC3C(=O)N(C(CC)CC)C(=O)C3CC2C1=O.
What is the InChIKey of 6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is DEMAWIGVMFQCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N2O4/c1-6-9-10-11-14-17-20-25(4)26(5)21-18-15-12-13-16-19-22-36-32(38)28-23-30-31(24-29(28)33(36)39)35(41)37(34(30)40)27(7-2)8-3/h25-31H,6-24H2,1-5H3.
What are the key properties of 6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 572.88 g/mol, XLogP of 7.92, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9,10-dimethyloctadecyl)-2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 167042078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).