ethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine

C14H28N2 — CID 178040911

IUPACethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine
SMILESCC.[H]/N=C1C(=N\[H])\C(C)CC(C)(C)CC\1(C)C
InChIInChI=1S/C12H22N2.C2H6/c1-8-6-11(2,3)7-12(4,5)10(14)9(8)13;1-2/h8,13-14H,6-7H2,1-5H3;1-2H3/b13-9+,14-10+;
InChIKeyIXOHNUGSXFXUEB-ALGRVRKVSA-N
MW224.39 g/mol
LogP4.53
Rot. Bonds

About ethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine

ethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine (PubChem CID 178040911) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is ethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine.

Molecular Properties

Compound Nameethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine
PubChem CID178040911
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Nameethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine
SMILESCC.[H]/N=C1C(=N\[H])\C(C)CC(C)(C)CC\1(C)C
InChIInChI=1S/C12H22N2.C2H6/c1-8-6-11(2,3)7-12(4,5)10(14)9(8)13;1-2/h8,13-14H,6-7H2,1-5H3;1-2H3/b13-9+,14-10+;
InChIKeyIXOHNUGSXFXUEB-ALGRVRKVSA-N
XLogP4.53
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-[(7Z)-7-hydrazinylidene-2,2,6,6-tetramethylcycloheptylidene]hydrazine
CID 6871172
Cycloheptanimine, 2,2,7,7-tetramethyl-
CID 534470
4-Fluoro-4,5-dimethylcycloheptan-1-imine
CID 123648017
5,5-Diethyl-2,2-dimethylheptan-3-imine
CID 14195661
3,3,7,7-Tetramethyl-1,2-cycloheptanediimine
CID 3475486
(E)-[(7E)-7-hydrazinylidene-2,2,6,6-tetramethylcycloheptylidene]hydrazine
CID 5565575
(2,2,7,7-Tetramethylcycloheptylidene)hydrazine
CID 13212147
1-(1,3,3,5-Tetramethylcyclohexyl)ethanimine
CID 20692070
Lithium 4-ethylcycloheptan-1-imine
CID 22098159
2,7-Dimethyloctane-4,5-diimine
CID 53784675
4-Ethyl-2,2-dimethylheptan-3-imine
CID 54163298
2,3,6,7-Tetramethyloctane-4,5-diimine
CID 54545006

Frequently Asked Questions

What is the IUPAC name of ethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine?
The IUPAC name of ethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine (CID 178040911) is ethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine.
What is the SMILES notation for ethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine?
The canonical SMILES for ethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine is CC.[H]/N=C1C(=N\[H])\C(C)CC(C)(C)CC\1(C)C.
What is the InChIKey of ethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine?
The InChIKey is IXOHNUGSXFXUEB-ALGRVRKVSA-N. The full InChI is InChI=1S/C12H22N2.C2H6/c1-8-6-11(2,3)7-12(4,5)10(14)9(8)13;1-2/h8,13-14H,6-7H2,1-5H3;1-2H3/b13-9+,14-10+;.
What are the key properties of ethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine?
ethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine has a molecular weight of 224.39 g/mol, XLogP of 4.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,3,5,5,7-pentamethylcycloheptane-1,2-diimine is sourced from PubChem (CID 178040911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).