1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium

C17H24N+ — CID 147280969

IUPAC1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium
SMILESC[N+]1(Cc2ccc(C3=CCCC3)cc2)CCCC1
InChIInChI=1S/C17H24N/c1-18(12-4-5-13-18)14-15-8-10-17(11-9-15)16-6-2-3-7-16/h6,8-11H,2-5,7,12-14H2,1H3/q+1
InChIKeyCSHHVNSZYMQSFG-UHFFFAOYSA-N
MW242.39 g/mol
LogP3.99
Rot. Bonds3

About 1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium

1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium (PubChem CID 147280969) has the molecular formula C17H24N+ and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium
PubChem CID147280969
Molecular FormulaC17H24N+
Molecular Weight242.39 g/mol
Exact Mass242.19
IUPAC Name1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium
SMILESC[N+]1(Cc2ccc(C3=CCCC3)cc2)CCCC1
InChIInChI=1S/C17H24N/c1-18(12-4-5-13-18)14-15-8-10-17(11-9-15)16-6-2-3-7-16/h6,8-11H,2-5,7,12-14H2,1H3/q+1
InChIKeyCSHHVNSZYMQSFG-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 53.99
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

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CID 3014024
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CID 31204
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CID 5963
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CID 8755
Rolicyclidine
CID 62436
N,N-Dimethylbenzylamine
CID 7681
Benzyltrimethylammonium hydroxide
CID 66854
Benzododecinium Bromide
CID 23705
Benzyl triethylammonium chloride
CID 66133

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium?
The IUPAC name of 1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium (CID 147280969) is 1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium?
The canonical SMILES for 1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium is C[N+]1(Cc2ccc(C3=CCCC3)cc2)CCCC1.
What is the InChIKey of 1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium?
The InChIKey is CSHHVNSZYMQSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N/c1-18(12-4-5-13-18)14-15-8-10-17(11-9-15)16-6-2-3-7-16/h6,8-11H,2-5,7,12-14H2,1H3/q+1.
What are the key properties of 1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium?
1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium has a molecular weight of 242.39 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 147280969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).