1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium

C13H22N+ — CID 59065389

IUPAC1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium
SMILESCC1=CCC=[N+]1[C@@H](C)C1CCCCC1
InChIInChI=1S/C13H22N/c1-11-7-6-10-14(11)12(2)13-8-4-3-5-9-13/h7,10,12-13H,3-6,8-9H2,1-2H3/q+1/t12-/m0/s1
InChIKeyPLBSNJSNTFOKEM-LBPRGKRZSA-N
MW192.33 g/mol
LogP3.35
Rot. Bonds2

About 1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium

1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium (PubChem CID 59065389) has the molecular formula C13H22N+ and a molecular weight of 192.33 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium
PubChem CID59065389
Molecular FormulaC13H22N+
Molecular Weight192.33 g/mol
Exact Mass192.17
IUPAC Name1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium
SMILESCC1=CCC=[N+]1[C@@H](C)C1CCCCC1
InChIInChI=1S/C13H22N/c1-11-7-6-10-14(11)12(2)13-8-4-3-5-9-13/h7,10,12-13H,3-6,8-9H2,1-2H3/q+1/t12-/m0/s1
InChIKeyPLBSNJSNTFOKEM-LBPRGKRZSA-N
XLogP3.35
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152633
5-[(3-ethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 68011916
1-methyl-4-(3-propyl-3H-pyrrol-5-yl)piperidine
CID 142001405
1-propan-2-yl-4-(3H-pyrrol-5-ylmethyl)piperidine
CID 162241562

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium?
The IUPAC name of 1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium (CID 59065389) is 1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium.
What is the SMILES notation for 1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium?
The canonical SMILES for 1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium is CC1=CCC=[N+]1[C@@H](C)C1CCCCC1.
What is the InChIKey of 1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium?
The InChIKey is PLBSNJSNTFOKEM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N/c1-11-7-6-10-14(11)12(2)13-8-4-3-5-9-13/h7,10,12-13H,3-6,8-9H2,1-2H3/q+1/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium?
1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium has a molecular weight of 192.33 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium is sourced from PubChem (CID 59065389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).