1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride

C52H98Cl2N4O2 — CID 67875864

IUPAC1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride
SMILESCCCCCCCCCCCCCCCCCC[N+]1(CN2CCCC2=O)CCCC1.CCCCCCCCCCCCCCCC[N+]1(CN2CCCC2=O)C=CC=C1.[Cl-].[Cl-]
InChIInChI=1S/C27H53N2O.C25H45N2O.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-29(24-18-19-25-29)26-28-22-20-21-27(28)30;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-27(22-16-17-23-27)24-26-20-18-19-25(26)28;;/h2-26H2,1H3;16-17,22-23H,2-15,18-21,24H2,1H3;2*1H/q2*+1;;/p-2
InChIKeyZWYVAEXMEOMXGV-UHFFFAOYSA-L
MW882.29 g/mol
LogP8.35
Rot. Bonds36

About 1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride

1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride (PubChem CID 67875864) has the molecular formula C52H98Cl2N4O2 and a molecular weight of 882.29 g/mol. Its IUPAC name is 1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride.

Molecular Properties

Compound Name1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride
PubChem CID67875864
Molecular FormulaC52H98Cl2N4O2
Molecular Weight882.29 g/mol
Exact Mass880.71
IUPAC Name1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride
SMILESCCCCCCCCCCCCCCCCCC[N+]1(CN2CCCC2=O)CCCC1.CCCCCCCCCCCCCCCC[N+]1(CN2CCCC2=O)C=CC=C1.[Cl-].[Cl-]
InChIInChI=1S/C27H53N2O.C25H45N2O.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-29(24-18-19-25-29)26-28-22-20-21-27(28)30;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-27(22-16-17-23-27)24-26-20-18-19-25(26)28;;/h2-26H2,1H3;16-17,22-23H,2-15,18-21,24H2,1H3;2*1H/q2*+1;;/p-2
InChIKeyZWYVAEXMEOMXGV-UHFFFAOYSA-L
XLogP8.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.29
LogP ≤ 58.35
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'}

Analyze 1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one
CID 67900960
1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one
CID 67900958
1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride
CID 173362381
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride?
The IUPAC name of 1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride (CID 67875864) is 1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride.
What is the SMILES notation for 1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride?
The canonical SMILES for 1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride is CCCCCCCCCCCCCCCCCC[N+]1(CN2CCCC2=O)CCCC1.CCCCCCCCCCCCCCCC[N+]1(CN2CCCC2=O)C=CC=C1.[Cl-].[Cl-].
What is the InChIKey of 1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride?
The InChIKey is ZWYVAEXMEOMXGV-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H53N2O.C25H45N2O.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-29(24-18-19-25-29)26-28-22-20-21-27(28)30;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-27(22-16-17-23-27)24-26-20-18-19-25(26)28;;/h2-26H2,1H3;16-17,22-23H,2-15,18-21,24H2,1H3;2*1H/q2*+1;;/p-2.
What are the key properties of 1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride?
1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride has a molecular weight of 882.29 g/mol, XLogP of 8.35, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride is sourced from PubChem (CID 67875864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).