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

C12H21N2+ — CID 13153846

IUPAC(6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium
SMILESCC[N+](C)(CC)C1C=CCCC1C#N
InChIInChI=1S/C12H21N2/c1-4-14(3,5-2)12-9-7-6-8-11(12)10-13/h7,9,11-12H,4-6,8H2,1-3H3/q+1
InChIKeyQUUNUJZCASPRCM-UHFFFAOYSA-N
MW193.31 g/mol
LogP2.33
Rot. Bonds3

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

(6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium (PubChem CID 13153846) has the molecular formula C12H21N2+ and a molecular weight of 193.31 g/mol. Its IUPAC name is (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium.

Molecular Properties

Compound Name(6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium
PubChem CID13153846
Molecular FormulaC12H21N2+
Molecular Weight193.31 g/mol
Exact Mass193.17
IUPAC Name(6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium
SMILESCC[N+](C)(CC)C1C=CCCC1C#N
InChIInChI=1S/C12H21N2/c1-4-14(3,5-2)12-9-7-6-8-11(12)10-13/h7,9,11-12H,4-6,8H2,1-3H3/q+1
InChIKeyQUUNUJZCASPRCM-UHFFFAOYSA-N
XLogP2.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium?
The IUPAC name of (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium (CID 13153846) is (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium.
What is the SMILES notation for (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium?
The canonical SMILES for (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium is CC[N+](C)(CC)C1C=CCCC1C#N.
What is the InChIKey of (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium?
The InChIKey is QUUNUJZCASPRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2/c1-4-14(3,5-2)12-9-7-6-8-11(12)10-13/h7,9,11-12H,4-6,8H2,1-3H3/q+1.
What are the key properties of (6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium?
(6-cyanocyclohex-2-en-1-yl)-diethyl-methylazanium has a molecular weight of 193.31 g/mol, XLogP of 2.33, 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 is sourced from PubChem (CID 13153846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).