(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium

C18H34N2+2 — CID 2315544

IUPAC(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium
SMILESCCC[NH+](CCC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1
InChIInChI=1S/C18H33N2/c1-5-9-19(10-6-2)16-13-17(15-18(3,4)14-16)20-11-7-8-12-20/h13H,5-12,14-15H2,1-4H3/q+1/p+1
InChIKeyQLEYAENRHBCCLS-UHFFFAOYSA-O
MW278.48 g/mol
LogP2.64
Rot. Bonds5

About (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium

(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium (PubChem CID 2315544) has the molecular formula C18H34N2+2 and a molecular weight of 278.48 g/mol. Its IUPAC name is (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium.

Molecular Properties

Compound Name(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium
PubChem CID2315544
Molecular FormulaC18H34N2+2
Molecular Weight278.48 g/mol
Exact Mass278.27
IUPAC Name(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium
SMILESCCC[NH+](CCC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1
InChIInChI=1S/C18H33N2/c1-5-9-19(10-6-2)16-13-17(15-18(3,4)14-16)20-11-7-8-12-20/h13H,5-12,14-15H2,1-4H3/q+1/p+1
InChIKeyQLEYAENRHBCCLS-UHFFFAOYSA-O
XLogP2.64
TPSA7.45 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(5,5-Dimethyl-3-pyrrolidino-cyclohex-2-en-1-ylidene)-3,5-dimethyl-piperidin-1-ium;iodide
CID 3487983
1-(5,5-Dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide
CID 15055242
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide
CID 15945020
5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
CID 15945262
N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
CID 15945344
1-(5,5-Dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)-3,5-dimethylpiperidin-1-ium iodide
CID 16196162
1-(5,5-Dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium iodide
CID 16196225
2-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-1,1-dimethylhydrazine iodide
CID 16195958
5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine
CID 2323280
Cyclohex-1-ene, 1-ethylamino-3-ethylimino-5,5-dimethyl-
CID 130849495
Pyrrolidine, 4,4-dimethyl-2-(4,4,5-trimethyl-1-pyrrolin-2-yl)methylene-
CID 171384716
1-(5,5-Dimethyl-3-pyrrolidino-cyclohex-2-en-1-ylidene)piperidin-1-ium;iodide
CID 2307153

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium?
The IUPAC name of (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium (CID 2315544) is (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium.
What is the SMILES notation for (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium?
The canonical SMILES for (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium is CCC[NH+](CCC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.
What is the InChIKey of (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium?
The InChIKey is QLEYAENRHBCCLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H33N2/c1-5-9-19(10-6-2)16-13-17(15-18(3,4)14-16)20-11-7-8-12-20/h13H,5-12,14-15H2,1-4H3/q+1/p+1.
What are the key properties of (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium?
(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium has a molecular weight of 278.48 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium is sourced from PubChem (CID 2315544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).