4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C43H70N2O6 — CID 59962348

IUPAC4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1C(=O)C2CC=CC(CCC(C)(CCC3C=CCC4C(=O)N(C)C(=O)C34)OCCCCCCCCCCCCCCCCCCCO)C2C1=O
InChIInChI=1S/C43H70N2O6/c1-43(29-27-33-23-21-25-35-37(33)41(49)44(2)39(35)47,30-28-34-24-22-26-36-38(34)42(50)45(3)40(36)48)51-32-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-31-46/h21-24,33-38,46H,4-20,25-32H2,1-3H3
InChIKeyGSZZMQGAPCZYNO-UHFFFAOYSA-N
MW711.04 g/mol
LogP8.56
Rot. Bonds26

About 4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 59962348) has the molecular formula C43H70N2O6 and a molecular weight of 711.04 g/mol. Its IUPAC name is 4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID59962348
Molecular FormulaC43H70N2O6
Molecular Weight711.04 g/mol
Exact Mass710.52
IUPAC Name4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1C(=O)C2CC=CC(CCC(C)(CCC3C=CCC4C(=O)N(C)C(=O)C34)OCCCCCCCCCCCCCCCCCCCO)C2C1=O
InChIInChI=1S/C43H70N2O6/c1-43(29-27-33-23-21-25-35-37(33)41(49)44(2)39(35)47,30-28-34-24-22-26-36-38(34)42(50)45(3)40(36)48)51-32-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-31-46/h21-24,33-38,46H,4-20,25-32H2,1-3H3
InChIKeyGSZZMQGAPCZYNO-UHFFFAOYSA-N
XLogP8.56
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.04
LogP ≤ 58.56
H-Bond Donors ≤ 51
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'}

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Related Compounds

(3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10493798
(3aR,4S,7S,7aS)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10637330
2-Methyl-4-[3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)-3-nonadecoxypentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 59962361
3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione
CID 170380737

Frequently Asked Questions

What is the IUPAC name of 4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 59962348) is 4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CN1C(=O)C2CC=CC(CCC(C)(CCC3C=CCC4C(=O)N(C)C(=O)C34)OCCCCCCCCCCCCCCCCCCCO)C2C1=O.
What is the InChIKey of 4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is GSZZMQGAPCZYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70N2O6/c1-43(29-27-33-23-21-25-35-37(33)41(49)44(2)39(35)47,30-28-34-24-22-26-36-38(34)42(50)45(3)40(36)48)51-32-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-31-46/h21-24,33-38,46H,4-20,25-32H2,1-3H3.
What are the key properties of 4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 711.04 g/mol, XLogP of 8.56, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(19-hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 59962348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).