CID 58980474

C21H33N3O7 — CID 58980474

IUPAC—
SMILES[CH]OCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCCNC(=O)C=C
InChIInChI=1S/C21H33N3O7/c1-5-18(25)22-8-11-29-15-21(14-28-4,16-30-12-9-23-19(26)6-2)17-31-13-10-24-20(27)7-3/h4-7H,1-3,8-17H2,(H,22,25)(H,23,26)(H,24,27)
InChIKeySZUHNEQMPMWWNB-UHFFFAOYSA-N
MW439.51 g/mol
LogP-0.39
Rot. Bonds20

About CID 58980474

CID 58980474 (PubChem CID 58980474) has the molecular formula C21H33N3O7 and a molecular weight of 439.51 g/mol.

Molecular Properties

Compound NameCID 58980474
PubChem CID58980474
Molecular FormulaC21H33N3O7
Molecular Weight439.51 g/mol
Exact Mass439.23
IUPAC Name—
SMILES[CH]OCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCCNC(=O)C=C
InChIInChI=1S/C21H33N3O7/c1-5-18(25)22-8-11-29-15-21(14-28-4,16-30-12-9-23-19(26)6-2)17-31-13-10-24-20(27)7-3/h4-7H,1-3,8-17H2,(H,22,25)(H,23,26)(H,24,27)
InChIKeySZUHNEQMPMWWNB-UHFFFAOYSA-N
XLogP-0.39
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58980474?
The IUPAC name of CID 58980474 (CID 58980474) is not available.
What is the SMILES notation for CID 58980474?
The canonical SMILES for CID 58980474 is [CH]OCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCCNC(=O)C=C.
What is the InChIKey of CID 58980474?
The InChIKey is SZUHNEQMPMWWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O7/c1-5-18(25)22-8-11-29-15-21(14-28-4,16-30-12-9-23-19(26)6-2)17-31-13-10-24-20(27)7-3/h4-7H,1-3,8-17H2,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of CID 58980474?
CID 58980474 has a molecular weight of 439.51 g/mol, XLogP of -0.39, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58980474 is sourced from PubChem (CID 58980474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).