CID 59113765

C36H60N4O6 — CID 59113765

IUPAC—
SMILESCCC(C)CC1C(=O)N(C2CC(C)(C)N([O])C(C)(C)C2)C(=O)C1C(CC)CC1C(=O)N(C2CC(C)(C)N([O])C(C)(C)C2)C(=O)C1C
InChIInChI=1S/C36H60N4O6/c1-13-21(3)15-27-28(32(44)38(31(27)43)25-19-35(9,10)40(46)36(11,12)20-25)23(14-2)16-26-22(4)29(41)37(30(26)42)24-17-33(5,6)39(45)34(7,8)18-24/h21-28H,13-20H2,1-12H3
InChIKeyWVJRDDIUYYUFSU-UHFFFAOYSA-N
MW644.90 g/mol
LogP5.80
Rot. Bonds9

About CID 59113765

CID 59113765 (PubChem CID 59113765) has the molecular formula C36H60N4O6 and a molecular weight of 644.90 g/mol.

Molecular Properties

Compound NameCID 59113765
PubChem CID59113765
Molecular FormulaC36H60N4O6
Molecular Weight644.90 g/mol
Exact Mass644.45
IUPAC Name—
SMILESCCC(C)CC1C(=O)N(C2CC(C)(C)N([O])C(C)(C)C2)C(=O)C1C(CC)CC1C(=O)N(C2CC(C)(C)N([O])C(C)(C)C2)C(=O)C1C
InChIInChI=1S/C36H60N4O6/c1-13-21(3)15-27-28(32(44)38(31(27)43)25-19-35(9,10)40(46)36(11,12)20-25)23(14-2)16-26-22(4)29(41)37(30(26)42)24-17-33(5,6)39(45)34(7,8)18-24/h21-28H,13-20H2,1-12H3
InChIKeyWVJRDDIUYYUFSU-UHFFFAOYSA-N
XLogP5.80
TPSA121.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.90
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59113765?
The IUPAC name of CID 59113765 (CID 59113765) is not available.
What is the SMILES notation for CID 59113765?
The canonical SMILES for CID 59113765 is CCC(C)CC1C(=O)N(C2CC(C)(C)N([O])C(C)(C)C2)C(=O)C1C(CC)CC1C(=O)N(C2CC(C)(C)N([O])C(C)(C)C2)C(=O)C1C.
What is the InChIKey of CID 59113765?
The InChIKey is WVJRDDIUYYUFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N4O6/c1-13-21(3)15-27-28(32(44)38(31(27)43)25-19-35(9,10)40(46)36(11,12)20-25)23(14-2)16-26-22(4)29(41)37(30(26)42)24-17-33(5,6)39(45)34(7,8)18-24/h21-28H,13-20H2,1-12H3.
What are the key properties of CID 59113765?
CID 59113765 has a molecular weight of 644.90 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59113765 is sourced from PubChem (CID 59113765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).