(3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium

C12H22N+ — CID 174295793

IUPAC(3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium
SMILESC=[N+](C)C1=CC(CC)C(CC)CC1
InChIInChI=1S/C12H22N/c1-5-10-7-8-12(13(3)4)9-11(10)6-2/h9-11H,3,5-8H2,1-2,4H3/q+1
InChIKeyHNJRFZIXGIDSLX-UHFFFAOYSA-N
MW180.31 g/mol
LogP3.06
Rot. Bonds3

About (3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium

(3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium (PubChem CID 174295793) has the molecular formula C12H22N+ and a molecular weight of 180.31 g/mol. Its IUPAC name is (3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium.

Molecular Properties

Compound Name(3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium
PubChem CID174295793
Molecular FormulaC12H22N+
Molecular Weight180.31 g/mol
Exact Mass180.17
IUPAC Name(3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium
SMILESC=[N+](C)C1=CC(CC)C(CC)CC1
InChIInChI=1S/C12H22N/c1-5-10-7-8-12(13(3)4)9-11(10)6-2/h9-11H,3,5-8H2,1-2,4H3/q+1
InChIKeyHNJRFZIXGIDSLX-UHFFFAOYSA-N
XLogP3.06
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium?
The IUPAC name of (3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium (CID 174295793) is (3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium.
What is the SMILES notation for (3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium?
The canonical SMILES for (3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium is C=[N+](C)C1=CC(CC)C(CC)CC1.
What is the InChIKey of (3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium?
The InChIKey is HNJRFZIXGIDSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N/c1-5-10-7-8-12(13(3)4)9-11(10)6-2/h9-11H,3,5-8H2,1-2,4H3/q+1.
What are the key properties of (3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium?
(3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium has a molecular weight of 180.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethylcyclohexen-1-yl)-methyl-methylideneazanium is sourced from PubChem (CID 174295793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).