CID 158890606

C32H54N4O9 — CID 158890606

IUPAC—
SMILESC.C.O=C(N1CCOCC1)N1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3.O=C1CCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C20H30N2O6.C10H16N2O3.2CH4/c23-18(22-5-7-24-8-6-22)21-3-1-19(2-4-21)25-27-20(28-26-19)16-10-14-9-15(12-16)13-17(20)11-14;13-9-1-3-11(4-2-9)10(14)12-5-7-15-8-6-12;;/h14-17H,1-13H2;1-8H2;2*1H4
InChIKeyJEEJPEPKOXPBSQ-UHFFFAOYSA-N
MW638.80 g/mol
LogP3.67
Rot. Bonds

About CID 158890606

CID 158890606 (PubChem CID 158890606) has the molecular formula C32H54N4O9 and a molecular weight of 638.80 g/mol.

Molecular Properties

Compound NameCID 158890606
PubChem CID158890606
Molecular FormulaC32H54N4O9
Molecular Weight638.80 g/mol
Exact Mass638.39
IUPAC Name—
SMILESC.C.O=C(N1CCOCC1)N1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3.O=C1CCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C20H30N2O6.C10H16N2O3.2CH4/c23-18(22-5-7-24-8-6-22)21-3-1-19(2-4-21)25-27-20(28-26-19)16-10-14-9-15(12-16)13-17(20)11-14;13-9-1-3-11(4-2-9)10(14)12-5-7-15-8-6-12;;/h14-17H,1-13H2;1-8H2;2*1H4
InChIKeyJEEJPEPKOXPBSQ-UHFFFAOYSA-N
XLogP3.67
TPSA119.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.80
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158890606?
The IUPAC name of CID 158890606 (CID 158890606) is not available.
What is the SMILES notation for CID 158890606?
The canonical SMILES for CID 158890606 is C.C.O=C(N1CCOCC1)N1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3.O=C1CCN(C(=O)N2CCOCC2)CC1.
What is the InChIKey of CID 158890606?
The InChIKey is JEEJPEPKOXPBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6.C10H16N2O3.2CH4/c23-18(22-5-7-24-8-6-22)21-3-1-19(2-4-21)25-27-20(28-26-19)16-10-14-9-15(12-16)13-17(20)11-14;13-9-1-3-11(4-2-9)10(14)12-5-7-15-8-6-12;;/h14-17H,1-13H2;1-8H2;2*1H4.
What are the key properties of CID 158890606?
CID 158890606 has a molecular weight of 638.80 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158890606 is sourced from PubChem (CID 158890606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).