(6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide

C12H21IN2 — CID 13153845

IUPAC(6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)C1C=CCCC1C#N.[I-]
InChIInChI=1S/C12H21N2.HI/c1-4-14(3,5-2)12-9-7-6-8-11(12)10-13;/h7,9,11-12H,4-6,8H2,1-3H3;1H/q+1;/p-1
InChIKeyJWDMDCVFELVLEV-UHFFFAOYSA-M
MW320.22 g/mol
LogP-0.66
Rot. Bonds3

About (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide

(6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide (PubChem CID 13153845) has the molecular formula C12H21IN2 and a molecular weight of 320.22 g/mol. Its IUPAC name is (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide.

Molecular Properties

Compound Name(6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide
PubChem CID13153845
Molecular FormulaC12H21IN2
Molecular Weight320.22 g/mol
Exact Mass320.07
IUPAC Name(6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)C1C=CCCC1C#N.[I-]
InChIInChI=1S/C12H21N2.HI/c1-4-14(3,5-2)12-9-7-6-8-11(12)10-13;/h7,9,11-12H,4-6,8H2,1-3H3;1H/q+1;/p-1
InChIKeyJWDMDCVFELVLEV-UHFFFAOYSA-M
XLogP-0.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-2-methylcyclohex-3-ene-1-carbonitrile
CID 13481035
ethane;(3R)-3-ethylcyclopentene
CID 145484001
bromo-cyclopent-2-en-1-yl-diethylgermane
CID 23271464
butane;3-methylcyclopentene
CID 143221247
(4Z)-6-aminocyclooct-4-ene-1-carbonitrile
CID 126636154
2-hydroxy-4-propylcyclohexane-1-carbonitrile
CID 43292878
(2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 94825235
(3S)-3-nonylcyclopentene
CID 90814175
2-[(Z)-but-1-enyl]cyclopent-3-ene-1-carbonitrile
CID 82371817
cyclohept-2-ene-1-carbonitrile
CID 21442535
1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione
CID 163985438
4-(aminomethyl)-2-hydroxycyclohexane-1-carbonitrile
CID 123481160

Frequently Asked Questions

What is the IUPAC name of (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide?
The IUPAC name of (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide (CID 13153845) is (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide.
What is the SMILES notation for (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide?
The canonical SMILES for (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide is CC[N+](C)(CC)C1C=CCCC1C#N.[I-].
What is the InChIKey of (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide?
The InChIKey is JWDMDCVFELVLEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21N2.HI/c1-4-14(3,5-2)12-9-7-6-8-11(12)10-13;/h7,9,11-12H,4-6,8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide?
(6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide has a molecular weight of 320.22 g/mol, XLogP of -0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium iodide is sourced from PubChem (CID 13153845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).