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

C26H54NO+ — CID 19965813

IUPAC1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium
SMILESCCCCCCCCCCCCCCCCCCOCCC[N+]1(C)CCCC1
InChIInChI=1S/C26H54NO/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/q+1
InChIKeyWFSFLLYJBNBGSN-UHFFFAOYSA-N
MW396.72 g/mol
LogP7.89
Rot. Bonds21

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

1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium (PubChem CID 19965813) has the molecular formula C26H54NO+ and a molecular weight of 396.72 g/mol. Its IUPAC name is 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium
PubChem CID19965813
Molecular FormulaC26H54NO+
Molecular Weight396.72 g/mol
Exact Mass396.42
IUPAC Name1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium
SMILESCCCCCCCCCCCCCCCCCCOCCC[N+]1(C)CCCC1
InChIInChI=1S/C26H54NO/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/q+1
InChIKeyWFSFLLYJBNBGSN-UHFFFAOYSA-N
XLogP7.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.72
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

Stearoxypropyltrimonium Chloride
CID 18519353
Stearoxypropyl dimethylamine
CID 87142
3-Hexadecoxypropyl(trimethyl)azanium bromide
CID 14654667
1-(2-(Dodecyloxy)ethyl)pyrrolidine
CID 169651
1-Propanaminium, N,N,N-trimethyl-3-(tridecyloxy)-, chloride (1:1)
CID 106637
1-Propanaminium, 3-(decyloxy)-N,N,N-trimethyl-, chloride (1:1)
CID 3025675
1-(2-(Dodecyloxy)ethyl)pyrrolidine hydrochloride
CID 169650
Tetra-n-butylammonium lauryl ether
CID 87237799
Trimethyl(3-tridecoxypropyl)azanium
CID 106638
3-Decoxypropyl(trimethyl)azanium
CID 3025676
3-Hexadecoxypropyl(trimethyl)azanium
CID 14654668
Trimethyl(3-octadecoxypropyl)azanium
CID 18519354

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium?
The IUPAC name of 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium (CID 19965813) is 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium is CCCCCCCCCCCCCCCCCCOCCC[N+]1(C)CCCC1.
What is the InChIKey of 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium?
The InChIKey is WFSFLLYJBNBGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54NO/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/q+1.
What are the key properties of 1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium?
1-methyl-1-(3-octadecoxypropyl)pyrrolidin-1-ium has a molecular weight of 396.72 g/mol, XLogP of 7.89, 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 is sourced from PubChem (CID 19965813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).