2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione

C34H45N3O4 — CID 122368949

IUPAC2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione
SMILESCCCCCCN(CCCCCC)C(CCCC)C(N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C34H45N3O4/c1-4-7-10-16-23-35(24-17-11-8-5-2)29(22-9-6-3)30(36-31(38)25-18-12-13-19-26(25)32(36)39)37-33(40)27-20-14-15-21-28(27)34(37)41/h12-15,18-21,29-30H,4-11,16-17,22-24H2,1-3H3
InChIKeyBVUUFQHCKMOHAR-UHFFFAOYSA-N
MW559.75 g/mol
LogP6.93
Rot. Bonds17

About 2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione

2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione (PubChem CID 122368949) has the molecular formula C34H45N3O4 and a molecular weight of 559.75 g/mol. Its IUPAC name is 2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione
PubChem CID122368949
Molecular FormulaC34H45N3O4
Molecular Weight559.75 g/mol
Exact Mass559.34
IUPAC Name2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione
SMILESCCCCCCN(CCCCCC)C(CCCC)C(N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C34H45N3O4/c1-4-7-10-16-23-35(24-17-11-8-5-2)29(22-9-6-3)30(36-31(38)25-18-12-13-19-26(25)32(36)39)37-33(40)27-20-14-15-21-28(27)34(37)41/h12-15,18-21,29-30H,4-11,16-17,22-24H2,1-3H3
InChIKeyBVUUFQHCKMOHAR-UHFFFAOYSA-N
XLogP6.93
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione 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 2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione (CID 122368949) is 2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione is CCCCCCN(CCCCCC)C(CCCC)C(N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione?
The InChIKey is BVUUFQHCKMOHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O4/c1-4-7-10-16-23-35(24-17-11-8-5-2)29(22-9-6-3)30(36-31(38)25-18-12-13-19-26(25)32(36)39)37-33(40)27-20-14-15-21-28(27)34(37)41/h12-15,18-21,29-30H,4-11,16-17,22-24H2,1-3H3.
What are the key properties of 2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione?
2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione has a molecular weight of 559.75 g/mol, XLogP of 6.93, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione is sourced from PubChem (CID 122368949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).