10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide

C26H46N2O5 — CID 123978607

IUPAC10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide
SMILESCCCCCCCCC(C=CCCCCCCC(=O)NCCO)c1cc(O)n(CCO)c1O
InChIInChI=1S/C26H46N2O5/c1-2-3-4-5-8-11-14-22(23-21-25(32)28(18-20-30)26(23)33)15-12-9-6-7-10-13-16-24(31)27-17-19-29/h12,15,21-22,29-30,32-33H,2-11,13-14,16-20H2,1H3,(H,27,31)
InChIKeyKYMKRDZDDHFIHX-UHFFFAOYSA-N
MW466.66 g/mol
LogP4.73
Rot. Bonds20

About 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide

10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide (PubChem CID 123978607) has the molecular formula C26H46N2O5 and a molecular weight of 466.66 g/mol. Its IUPAC name is 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide.

Molecular Properties

Compound Name10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide
PubChem CID123978607
Molecular FormulaC26H46N2O5
Molecular Weight466.66 g/mol
Exact Mass466.34
IUPAC Name10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide
SMILESCCCCCCCCC(C=CCCCCCCC(=O)NCCO)c1cc(O)n(CCO)c1O
InChIInChI=1S/C26H46N2O5/c1-2-3-4-5-8-11-14-22(23-21-25(32)28(18-20-30)26(23)33)15-12-9-6-7-10-13-16-24(31)27-17-19-29/h12,15,21-22,29-30,32-33H,2-11,13-14,16-20H2,1H3,(H,27,31)
InChIKeyKYMKRDZDDHFIHX-UHFFFAOYSA-N
XLogP4.73
TPSA114.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide?
The IUPAC name of 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide (CID 123978607) is 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide.
What is the SMILES notation for 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide?
The canonical SMILES for 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide is CCCCCCCCC(C=CCCCCCCC(=O)NCCO)c1cc(O)n(CCO)c1O.
What is the InChIKey of 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide?
The InChIKey is KYMKRDZDDHFIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O5/c1-2-3-4-5-8-11-14-22(23-21-25(32)28(18-20-30)26(23)33)15-12-9-6-7-10-13-16-24(31)27-17-19-29/h12,15,21-22,29-30,32-33H,2-11,13-14,16-20H2,1H3,(H,27,31).
What are the key properties of 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide?
10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide has a molecular weight of 466.66 g/mol, XLogP of 4.73, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadec-8-enamide is sourced from PubChem (CID 123978607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).