1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one

C28H49N2O2+ — CID 67900958

IUPAC1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCC[N+]1(CN2CCCC2=O)C=CC=CC=CO1
InChIInChI=1S/C28H49N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-30(25-19-16-17-20-26-32-30)27-29-23-21-22-28(29)31/h16-17,19-20,25-26H,2-15,18,21-24,27H2,1H3/q+1
InChIKeyYZIDLMKUMNSSJQ-UHFFFAOYSA-N
MW445.71 g/mol
LogP7.78
Rot. Bonds18

About 1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one

1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one (PubChem CID 67900958) has the molecular formula C28H49N2O2+ and a molecular weight of 445.71 g/mol. Its IUPAC name is 1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one
PubChem CID67900958
Molecular FormulaC28H49N2O2+
Molecular Weight445.71 g/mol
Exact Mass445.38
IUPAC Name1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCC[N+]1(CN2CCCC2=O)C=CC=CC=CO1
InChIInChI=1S/C28H49N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-30(25-19-16-17-20-26-32-30)27-29-23-21-22-28(29)31/h16-17,19-20,25-26H,2-15,18,21-24,27H2,1H3/q+1
InChIKeyYZIDLMKUMNSSJQ-UHFFFAOYSA-N
XLogP7.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.71
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one (CID 67900958) is 1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one is CCCCCCCCCCCCCCCCC[N+]1(CN2CCCC2=O)C=CC=CC=CO1.
What is the InChIKey of 1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one?
The InChIKey is YZIDLMKUMNSSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-30(25-19-16-17-20-26-32-30)27-29-23-21-22-28(29)31/h16-17,19-20,25-26H,2-15,18,21-24,27H2,1H3/q+1.
What are the key properties of 1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one?
1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one has a molecular weight of 445.71 g/mol, XLogP of 7.78, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 67900958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).