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

C16H29IN2 — CID 15945344

IUPACN,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
SMILESCCN(CC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-]
InChIInChI=1S/C16H29N2.HI/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;1H/q+1;/p-1
InChIKeyIDGGHWOXZFDDHT-UHFFFAOYSA-M
MW376.33 g/mol
LogP0.28
Rot. Bonds3

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

N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide (PubChem CID 15945344) has the molecular formula C16H29IN2 and a molecular weight of 376.33 g/mol. Its IUPAC name is N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide.

Molecular Properties

Compound NameN,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
PubChem CID15945344
Molecular FormulaC16H29IN2
Molecular Weight376.33 g/mol
Exact Mass376.14
IUPAC NameN,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
SMILESCCN(CC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-]
InChIInChI=1S/C16H29N2.HI/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;1H/q+1;/p-1
InChIKeyIDGGHWOXZFDDHT-UHFFFAOYSA-M
XLogP0.28
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-piperidin-1-ium-1-ylidenecyclohexen-1-yl)piperidine iodide
CID 15055241
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
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
1-(5,5-Dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium
CID 2307153
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine;iodide
CID 2308084
5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine
CID 2315545
N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine
CID 2315561

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide?
The IUPAC name of N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide (CID 15945344) is N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide.
What is the SMILES notation for N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide?
The canonical SMILES for N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide is CCN(CC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-].
What is the InChIKey of N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide?
The InChIKey is IDGGHWOXZFDDHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H29N2.HI/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;1H/q+1;/p-1.
What are the key properties of N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide?
N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide has a molecular weight of 376.33 g/mol, XLogP of 0.28, 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 iodide is sourced from PubChem (CID 15945344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).