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

C43H70N2O5 — CID 59962361

IUPAC2-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
SMILESCCCCCCCCCCCCCCCCCCCOC(C)(CCC1C=CCC2C(=O)N(C)C(=O)C12)CCC1C=CCC2C(=O)N(C)C(=O)C12
InChIInChI=1S/C43H70N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-50-43(2,30-28-33-24-22-26-35-37(33)41(48)44(3)39(35)46)31-29-34-25-23-27-36-38(34)42(49)45(4)40(36)47/h22-25,33-38H,5-21,26-32H2,1-4H3
InChIKeyQXHVXOJPKULPPL-UHFFFAOYSA-N
MW695.04 g/mol
LogP9.59
Rot. Bonds25

About 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

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 (PubChem CID 59962361) has the molecular formula C43H70N2O5 and a molecular weight of 695.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID59962361
Molecular FormulaC43H70N2O5
Molecular Weight695.04 g/mol
Exact Mass694.53
IUPAC Name2-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
SMILESCCCCCCCCCCCCCCCCCCCOC(C)(CCC1C=CCC2C(=O)N(C)C(=O)C12)CCC1C=CCC2C(=O)N(C)C(=O)C12
InChIInChI=1S/C43H70N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-50-43(2,30-28-33-24-22-26-35-37(33)41(48)44(3)39(35)46)31-29-34-25-23-27-36-38(34)42(49)45(4)40(36)47/h22-25,33-38H,5-21,26-32H2,1-4H3
InChIKeyQXHVXOJPKULPPL-UHFFFAOYSA-N
XLogP9.59
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.04
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10686033
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
(3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10614542

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCCCCOC(C)(CCC1C=CCC2C(=O)N(C)C(=O)C12)CCC1C=CCC2C(=O)N(C)C(=O)C12.
What is the InChIKey of 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?
The InChIKey is QXHVXOJPKULPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-50-43(2,30-28-33-24-22-26-35-37(33)41(48)44(3)39(35)46)31-29-34-25-23-27-36-38(34)42(49)45(4)40(36)47/h22-25,33-38H,5-21,26-32H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 695.04 g/mol, XLogP of 9.59, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59962361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).