CID 46701727

C28H45N3O5 — CID 46701727

IUPAC—
SMILESCN1CCN(C2CCN(C(=O)CC3CCC4(CC3)OOC3(OO4)C4CC5CC(C4)CC3C5)CC2)CC1
InChIInChI=1S/C28H45N3O5/c1-29-10-12-30(13-11-29)25-4-8-31(9-5-25)26(32)19-20-2-6-27(7-3-20)33-35-28(36-34-27)23-15-21-14-22(17-23)18-24(28)16-21/h20-25H,2-19H2,1H3
InChIKeyBGLFYNLORQVKJL-UHFFFAOYSA-N
MW503.68 g/mol
LogP3.56
Rot. Bonds3

About CID 46701727

CID 46701727 (PubChem CID 46701727) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol.

Molecular Properties

Compound NameCID 46701727
PubChem CID46701727
Molecular FormulaC28H45N3O5
Molecular Weight503.68 g/mol
Exact Mass503.34
IUPAC Name—
SMILESCN1CCN(C2CCN(C(=O)CC3CCC4(CC3)OOC3(OO4)C4CC5CC(C4)CC3C5)CC2)CC1
InChIInChI=1S/C28H45N3O5/c1-29-10-12-30(13-11-29)25-4-8-31(9-5-25)26(32)19-20-2-6-27(7-3-20)33-35-28(36-34-27)23-15-21-14-22(17-23)18-24(28)16-21/h20-25H,2-19H2,1H3
InChIKeyBGLFYNLORQVKJL-UHFFFAOYSA-N
XLogP3.56
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 46701727?
The IUPAC name of CID 46701727 (CID 46701727) is not available.
What is the SMILES notation for CID 46701727?
The canonical SMILES for CID 46701727 is CN1CCN(C2CCN(C(=O)CC3CCC4(CC3)OOC3(OO4)C4CC5CC(C4)CC3C5)CC2)CC1.
What is the InChIKey of CID 46701727?
The InChIKey is BGLFYNLORQVKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O5/c1-29-10-12-30(13-11-29)25-4-8-31(9-5-25)26(32)19-20-2-6-27(7-3-20)33-35-28(36-34-27)23-15-21-14-22(17-23)18-24(28)16-21/h20-25H,2-19H2,1H3.
What are the key properties of CID 46701727?
CID 46701727 has a molecular weight of 503.68 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46701727 is sourced from PubChem (CID 46701727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).