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

C27H47N2O2+ — CID 67900960

IUPAC1-[(2-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCC[N+]1(CN2CCCC2=O)C=CC=CC=CO1
InChIInChI=1S/C27H47N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-29(24-18-15-16-19-25-31-29)26-28-22-20-21-27(28)30/h15-16,18-19,24-25H,2-14,17,20-23,26H2,1H3/q+1
InChIKeyOXGFCFHGRVTQIO-UHFFFAOYSA-N
MW431.69 g/mol
LogP7.39
Rot. Bonds17

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

1-[(2-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one (PubChem CID 67900960) has the molecular formula C27H47N2O2+ and a molecular weight of 431.69 g/mol. Its IUPAC name is 1-[(2-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one
PubChem CID67900960
Molecular FormulaC27H47N2O2+
Molecular Weight431.69 g/mol
Exact Mass431.36
IUPAC Name1-[(2-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCC[N+]1(CN2CCCC2=O)C=CC=CC=CO1
InChIInChI=1S/C27H47N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-29(24-18-15-16-19-25-31-29)26-28-22-20-21-27(28)30/h15-16,18-19,24-25H,2-14,17,20-23,26H2,1H3/q+1
InChIKeyOXGFCFHGRVTQIO-UHFFFAOYSA-N
XLogP7.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.69
LogP ≤ 57.39
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-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one (CID 67900960) is 1-[(2-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one is CCCCCCCCCCCCCCCC[N+]1(CN2CCCC2=O)C=CC=CC=CO1.
What is the InChIKey of 1-[(2-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one?
The InChIKey is OXGFCFHGRVTQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-29(24-18-15-16-19-25-31-29)26-28-22-20-21-27(28)30/h15-16,18-19,24-25H,2-14,17,20-23,26H2,1H3/q+1.
What are the key properties of 1-[(2-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one?
1-[(2-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one has a molecular weight of 431.69 g/mol, XLogP of 7.39, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 67900960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).