3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione

C20H34N2O2 — CID 67842865

IUPAC3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione
SMILESC=CCNCCCCCCCCCCCCCC1=CC(=O)NC1=O
InChIInChI=1S/C20H34N2O2/c1-2-15-21-16-13-11-9-7-5-3-4-6-8-10-12-14-18-17-19(23)22-20(18)24/h2,17,21H,1,3-16H2,(H,22,23,24)
InChIKeyTTXHMPCTIZLJAG-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.03
Rot. Bonds16

About 3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione

3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione (PubChem CID 67842865) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is 3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione
PubChem CID67842865
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione
SMILESC=CCNCCCCCCCCCCCCCC1=CC(=O)NC1=O
InChIInChI=1S/C20H34N2O2/c1-2-15-21-16-13-11-9-7-5-3-4-6-8-10-12-14-18-17-19(23)22-20(18)24/h2,17,21H,1,3-16H2,(H,22,23,24)
InChIKeyTTXHMPCTIZLJAG-UHFFFAOYSA-N
XLogP4.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione?
The IUPAC name of 3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione (CID 67842865) is 3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione is C=CCNCCCCCCCCCCCCCC1=CC(=O)NC1=O.
What is the InChIKey of 3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione?
The InChIKey is TTXHMPCTIZLJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-2-15-21-16-13-11-9-7-5-3-4-6-8-10-12-14-18-17-19(23)22-20(18)24/h2,17,21H,1,3-16H2,(H,22,23,24).
What are the key properties of 3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione?
3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione has a molecular weight of 334.50 g/mol, XLogP of 4.03, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione is sourced from PubChem (CID 67842865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).