N,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide

C13H23IN2 — CID 11045888

IUPACN,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
SMILESCNC1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-]
InChIInChI=1S/C13H22N2.HI/c1-13(2)9-11(14-3)8-12(10-13)15-6-4-5-7-15;/h8H,4-7,9-10H2,1-3H3;1H
InChIKeyDMFADOUGLYABOF-UHFFFAOYSA-N
MW334.25 g/mol
LogP-0.84
Rot. Bonds1

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

N,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide (PubChem CID 11045888) has the molecular formula C13H23IN2 and a molecular weight of 334.25 g/mol. Its IUPAC name is N,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide.

Molecular Properties

Compound NameN,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
PubChem CID11045888
Molecular FormulaC13H23IN2
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC NameN,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
SMILESCNC1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-]
InChIInChI=1S/C13H22N2.HI/c1-13(2)9-11(14-3)8-12(10-13)15-6-4-5-7-15;/h8H,4-7,9-10H2,1-3H3;1H
InChIKeyDMFADOUGLYABOF-UHFFFAOYSA-N
XLogP-0.84
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
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-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)azepan-1-ium iodide
CID 16196225
2-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-1,1-dimethylhydrazine iodide
CID 16195958
3-[2-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)hydrazinyl]propanenitrile iodide
CID 16196272
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
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine;iodide
CID 2308084
(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidene-cyclohexen-1-yl)-dipropyl-amine;iodide
CID 2315545

Frequently Asked Questions

What is the IUPAC name of N,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide?
The IUPAC name of N,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide (CID 11045888) is N,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide.
What is the SMILES notation for N,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide?
The canonical SMILES for N,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide is CNC1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-].
What is the InChIKey of N,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide?
The InChIKey is DMFADOUGLYABOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2.HI/c1-13(2)9-11(14-3)8-12(10-13)15-6-4-5-7-15;/h8H,4-7,9-10H2,1-3H3;1H.
What are the key properties of N,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide?
N,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide has a molecular weight of 334.25 g/mol, XLogP of -0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide is sourced from PubChem (CID 11045888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).