1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide

C26H54INO — CID 19965812

IUPAC1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide
SMILESCCCCCCCCCCCCCCCCCCOCCC[N+]1(C)CCCC1.[I-]
InChIInChI=1S/C26H54NO.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-28-26-21-24-27(2)22-18-19-23-27;/h3-26H2,1-2H3;1H/q+1;/p-1
InChIKeyLPYNUFDGAXJWJA-UHFFFAOYSA-M
MW523.63 g/mol
LogP4.90
Rot. Bonds21

About 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide

1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide (PubChem CID 19965812) has the molecular formula C26H54INO and a molecular weight of 523.63 g/mol. Its IUPAC name is 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide
PubChem CID19965812
Molecular FormulaC26H54INO
Molecular Weight523.63 g/mol
Exact Mass523.33
IUPAC Name1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide
SMILESCCCCCCCCCCCCCCCCCCOCCC[N+]1(C)CCCC1.[I-]
InChIInChI=1S/C26H54NO.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-28-26-21-24-27(2)22-18-19-23-27;/h3-26H2,1-2H3;1H/q+1;/p-1
InChIKeyLPYNUFDGAXJWJA-UHFFFAOYSA-M
XLogP4.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide?
The IUPAC name of 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide (CID 19965812) is 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide.
What is the SMILES notation for 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide?
The canonical SMILES for 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide is CCCCCCCCCCCCCCCCCCOCCC[N+]1(C)CCCC1.[I-].
What is the InChIKey of 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide?
The InChIKey is LPYNUFDGAXJWJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H54NO.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-28-26-21-24-27(2)22-18-19-23-27;/h3-26H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide?
1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide has a molecular weight of 523.63 g/mol, XLogP of 4.90, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium iodide is sourced from PubChem (CID 19965812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).