2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C45H70N2O6 — CID 59854339

IUPAC2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCCCCCCC(CCCCCC)(CCCCCCCN1C(=O)C2C3C=CC(C)(O3)C2C1=O)CCCCCCCN1C(=O)C2C3C=CC(C)(O3)C2C1=O
InChIInChI=1S/C45H70N2O6/c1-5-7-9-17-25-45(26-18-10-8-6-2,27-19-13-11-15-21-31-46-39(48)35-33-23-29-43(3,52-33)37(35)41(46)50)28-20-14-12-16-22-32-47-40(49)36-34-24-30-44(4,53-34)38(36)42(47)51/h23-24,29-30,33-38H,5-22,25-28,31-32H2,1-4H3
InChIKeyZMVYSOQZXDEBEV-UHFFFAOYSA-N
MW735.06 g/mol
LogP9.25
Rot. Bonds26

About 2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 59854339) has the molecular formula C45H70N2O6 and a molecular weight of 735.06 g/mol. Its IUPAC name is 2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID59854339
Molecular FormulaC45H70N2O6
Molecular Weight735.06 g/mol
Exact Mass734.52
IUPAC Name2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCCCCCCC(CCCCCC)(CCCCCCCN1C(=O)C2C3C=CC(C)(O3)C2C1=O)CCCCCCCN1C(=O)C2C3C=CC(C)(O3)C2C1=O
InChIInChI=1S/C45H70N2O6/c1-5-7-9-17-25-45(26-18-10-8-6-2,27-19-13-11-15-21-31-46-39(48)35-33-23-29-43(3,52-33)37(35)41(46)50)28-20-14-12-16-22-32-47-40(49)36-34-24-30-44(4,53-34)38(36)42(47)51/h23-24,29-30,33-38H,5-22,25-28,31-32H2,1-4H3
InChIKeyZMVYSOQZXDEBEV-UHFFFAOYSA-N
XLogP9.25
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.06
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 59854339) is 2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is CCCCCCC(CCCCCC)(CCCCCCCN1C(=O)C2C3C=CC(C)(O3)C2C1=O)CCCCCCCN1C(=O)C2C3C=CC(C)(O3)C2C1=O.
What is the InChIKey of 2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is ZMVYSOQZXDEBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70N2O6/c1-5-7-9-17-25-45(26-18-10-8-6-2,27-19-13-11-15-21-31-46-39(48)35-33-23-29-43(3,52-33)37(35)41(46)50)28-20-14-12-16-22-32-47-40(49)36-34-24-30-44(4,53-34)38(36)42(47)51/h23-24,29-30,33-38H,5-22,25-28,31-32H2,1-4H3.
What are the key properties of 2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 735.06 g/mol, XLogP of 9.25, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8,8-dihexyl-15-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)pentadecyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 59854339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).