1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium

C14H22N+ — CID 87810945

IUPAC1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium
SMILESCCC(c1ccccc1)[N+]1(C)CCCC1
InChIInChI=1S/C14H22N/c1-3-14(13-9-5-4-6-10-13)15(2)11-7-8-12-15/h4-6,9-10,14H,3,7-8,11-12H2,1-2H3/q+1
InChIKeyPRCREWGENJFGKT-UHFFFAOYSA-N
MW204.34 g/mol
LogP3.38
Rot. Bonds3

About 1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium

1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium (PubChem CID 87810945) has the molecular formula C14H22N+ and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium
PubChem CID87810945
Molecular FormulaC14H22N+
Molecular Weight204.34 g/mol
Exact Mass204.17
IUPAC Name1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium
SMILESCCC(c1ccccc1)[N+]1(C)CCCC1
InChIInChI=1S/C14H22N/c1-3-14(13-9-5-4-6-10-13)15(2)11-7-8-12-15/h4-6,9-10,14H,3,7-8,11-12H2,1-2H3/q+1
InChIKeyPRCREWGENJFGKT-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium
CID 3031608
[(2R,3S)-3-methylpentan-2-yl]benzene
CID 142488362
1-phenylpropan-1-ol;hydrate
CID 156782934
azane;pentan-3-ylbenzene
CID 19774895
4-ethyl-3-phenylhexan-2-ol
CID 135184809
CID 140568629
CID 140568629
5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide
CID 10619
(1S)-1-phenyl-N-propan-2-ylpropan-1-amine
CID 14387504
dichloromethane;1-phenylpropan-1-ol
CID 175142848
(2S)-3-phenylpentan-2-ol
CID 45048673
1-ethyl-1-phenylpyrrolidin-1-ium
CID 22761773
[(2S)-1,1-diphenylbutan-2-yl]benzene
CID 101326862

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium?
The IUPAC name of 1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium (CID 87810945) is 1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium is CCC(c1ccccc1)[N+]1(C)CCCC1.
What is the InChIKey of 1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium?
The InChIKey is PRCREWGENJFGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N/c1-3-14(13-9-5-4-6-10-13)15(2)11-7-8-12-15/h4-6,9-10,14H,3,7-8,11-12H2,1-2H3/q+1.
What are the key properties of 1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium?
1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium has a molecular weight of 204.34 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium is sourced from PubChem (CID 87810945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).