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

C16H27IN2 — CID 15945020

IUPAC1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide
SMILESCC1(C)CC(N2CCCC2)=CC(=[N+]2CCCC2)C1.[I-]
InChIInChI=1S/C16H27N2.HI/c1-16(2)12-14(17-7-3-4-8-17)11-15(13-16)18-9-5-6-10-18;/h11H,3-10,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyWSZGFEKXVFYPGZ-UHFFFAOYSA-M
MW374.31 g/mol
LogP0.04
Rot. Bonds1

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

1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide (PubChem CID 15945020) has the molecular formula C16H27IN2 and a molecular weight of 374.31 g/mol. Its IUPAC name is 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide.

Molecular Properties

Compound Name1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide
PubChem CID15945020
Molecular FormulaC16H27IN2
Molecular Weight374.31 g/mol
Exact Mass374.12
IUPAC Name1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide
SMILESCC1(C)CC(N2CCCC2)=CC(=[N+]2CCCC2)C1.[I-]
InChIInChI=1S/C16H27N2.HI/c1-16(2)12-14(17-7-3-4-8-17)11-15(13-16)18-9-5-6-10-18;/h11H,3-10,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyWSZGFEKXVFYPGZ-UHFFFAOYSA-M
XLogP0.04
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 50.04
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-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide
CID 15055242
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
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
1-(5,5-Dimethyl-3-pyrrolidino-cyclohex-2-en-1-ylidene)azepan-1-ium;iodide
CID 2324207
1-(3-Pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide
CID 16238172

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide?
The IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide (CID 15945020) is 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide.
What is the SMILES notation for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide?
The canonical SMILES for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide is CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCC2)C1.[I-].
What is the InChIKey of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide?
The InChIKey is WSZGFEKXVFYPGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H27N2.HI/c1-16(2)12-14(17-7-3-4-8-17)11-15(13-16)18-9-5-6-10-18;/h11H,3-10,12-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide?
1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide has a molecular weight of 374.31 g/mol, XLogP of 0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide is sourced from PubChem (CID 15945020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).