N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine

C16H29N2+ — CID 2315561

IUPACN,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine
SMILESCCN(CC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1
InChIInChI=1S/C16H29N2/c1-5-17(6-2)14-11-15(13-16(3,4)12-14)18-9-7-8-10-18/h11H,5-10,12-13H2,1-4H3/q+1
InChIKeyGYEAWEXUZSBOFM-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.28
Rot. Bonds3

About N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine

N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine (PubChem CID 2315561) has the molecular formula C16H29N2+ and a molecular weight of 249.42 g/mol. Its IUPAC name is N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine.

Molecular Properties

Compound NameN,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine
PubChem CID2315561
Molecular FormulaC16H29N2+
Molecular Weight249.42 g/mol
Exact Mass249.23
IUPAC NameN,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine
SMILESCCN(CC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1
InChIInChI=1S/C16H29N2/c1-5-17(6-2)14-11-15(13-16(3,4)12-14)18-9-7-8-10-18/h11H,5-10,12-13H2,1-4H3/q+1
InChIKeyGYEAWEXUZSBOFM-UHFFFAOYSA-N
XLogP3.28
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine?
The IUPAC name of N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine (CID 2315561) is N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine.
What is the SMILES notation for N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine?
The canonical SMILES for N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine is CCN(CC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.
What is the InChIKey of N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine?
The InChIKey is GYEAWEXUZSBOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N2/c1-5-17(6-2)14-11-15(13-16(3,4)12-14)18-9-7-8-10-18/h11H,5-10,12-13H2,1-4H3/q+1.
What are the key properties of N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine?
N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine has a molecular weight of 249.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine is sourced from PubChem (CID 2315561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).