(1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine

C11H21N2+ — CID 70492431

IUPAC(1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine
SMILESC[N+]1([C@@H]2CC=CC[C@H]2N)CCCC1
InChIInChI=1S/C11H21N2/c1-13(8-4-5-9-13)11-7-3-2-6-10(11)12/h2-3,10-11H,4-9,12H2,1H3/q+1/t10-,11-/m1/s1
InChIKeyNVCHKZPOQIIIAF-GHMZBOCLSA-N
MW181.30 g/mol
LogP1.27
Rot. Bonds1

About (1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine

(1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine (PubChem CID 70492431) has the molecular formula C11H21N2+ and a molecular weight of 181.30 g/mol. Its IUPAC name is (1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine.

Molecular Properties

Compound Name(1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine
PubChem CID70492431
Molecular FormulaC11H21N2+
Molecular Weight181.30 g/mol
Exact Mass181.17
IUPAC Name(1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine
SMILESC[N+]1([C@@H]2CC=CC[C@H]2N)CCCC1
InChIInChI=1S/C11H21N2/c1-13(8-4-5-9-13)11-7-3-2-6-10(11)12/h2-3,10-11H,4-9,12H2,1H3/q+1/t10-,11-/m1/s1
InChIKeyNVCHKZPOQIIIAF-GHMZBOCLSA-N
XLogP1.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine?
The IUPAC name of (1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine (CID 70492431) is (1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine.
What is the SMILES notation for (1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine?
The canonical SMILES for (1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine is C[N+]1([C@@H]2CC=CC[C@H]2N)CCCC1.
What is the InChIKey of (1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine?
The InChIKey is NVCHKZPOQIIIAF-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H21N2/c1-13(8-4-5-9-13)11-7-3-2-6-10(11)12/h2-3,10-11H,4-9,12H2,1H3/q+1/t10-,11-/m1/s1.
What are the key properties of (1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine?
(1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine has a molecular weight of 181.30 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-(1-methylpyrrolidin-1-ium-1-yl)cyclohex-3-en-1-amine is sourced from PubChem (CID 70492431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).