6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide

C40H78Br2N2 — CID 24833325

IUPAC6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide
SMILESCC[N+](CC)(CCCCCC[N+](CC)(CC)C(C)CCC1=C(C)CCCC1(C)C)C(C)CCC1=C(C)CCCC1(C)C.[Br-].[Br-]
InChIInChI=1S/C40H78N2.2BrH/c1-13-41(14-2,35(7)25-27-37-33(5)23-21-29-39(37,9)10)31-19-17-18-20-32-42(15-3,16-4)36(8)26-28-38-34(6)24-22-30-40(38,11)12;;/h35-36H,13-32H2,1-12H3;2*1H/q+2;;/p-2
InChIKeyGWLMBDKTYHSDJW-UHFFFAOYSA-L
MW746.89 g/mol
LogP5.66
Rot. Bonds19

About 6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide

6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide (PubChem CID 24833325) has the molecular formula C40H78Br2N2 and a molecular weight of 746.89 g/mol. Its IUPAC name is 6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide.

Molecular Properties

Compound Name6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide
PubChem CID24833325
Molecular FormulaC40H78Br2N2
Molecular Weight746.89 g/mol
Exact Mass744.45
IUPAC Name6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide
SMILESCC[N+](CC)(CCCCCC[N+](CC)(CC)C(C)CCC1=C(C)CCCC1(C)C)C(C)CCC1=C(C)CCCC1(C)C.[Br-].[Br-]
InChIInChI=1S/C40H78N2.2BrH/c1-13-41(14-2,35(7)25-27-37-33(5)23-21-29-39(37,9)10)31-19-17-18-20-32-42(15-3,16-4)36(8)26-28-38-34(6)24-22-30-40(38,11)12;;/h35-36H,13-32H2,1-12H3;2*1H/q+2;;/p-2
InChIKeyGWLMBDKTYHSDJW-UHFFFAOYSA-L
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.89
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide 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

[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate
CID 71553169
(E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-en-1-amine
CID 53361964
N-methyl-2-(2,6,6-trimethylcyclohexen-1-yl)ethanamine
CID 168884259
1-ethyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine
CID 782301
(2,6,6-trimethylcyclohexen-1-yl)methanamine;hydrochloride
CID 155858654
15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate
CID 102509392
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
CID 167089610
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride
CID 54603892
(3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one
CID 14809640
3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol
CID 173312883

Frequently Asked Questions

What is the IUPAC name of 6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide?
The IUPAC name of 6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide (CID 24833325) is 6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide.
What is the SMILES notation for 6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide?
The canonical SMILES for 6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide is CC[N+](CC)(CCCCCC[N+](CC)(CC)C(C)CCC1=C(C)CCCC1(C)C)C(C)CCC1=C(C)CCCC1(C)C.[Br-].[Br-].
What is the InChIKey of 6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide?
The InChIKey is GWLMBDKTYHSDJW-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H78N2.2BrH/c1-13-41(14-2,35(7)25-27-37-33(5)23-21-29-39(37,9)10)31-19-17-18-20-32-42(15-3,16-4)36(8)26-28-38-34(6)24-22-30-40(38,11)12;;/h35-36H,13-32H2,1-12H3;2*1H/q+2;;/p-2.
What are the key properties of 6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide?
6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide has a molecular weight of 746.89 g/mol, XLogP of 5.66, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide is sourced from PubChem (CID 24833325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).