bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide

C26H46I2N2O4 — CID 70248010

IUPACbis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide
SMILESCC[N+]1(C)C2CCC1CC(OC(=O)CCCCC(=O)OC1CC3CCC(C1)[N+]3(C)CC)C2.[I-].[I-]
InChIInChI=1S/C26H46N2O4.2HI/c1-5-27(3)19-11-12-20(27)16-23(15-19)31-25(29)9-7-8-10-26(30)32-24-17-21-13-14-22(18-24)28(21,4)6-2;;/h19-24H,5-18H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyWGTGPQYXPCPVNR-UHFFFAOYSA-L
MW704.47 g/mol
LogP-2.04
Rot. Bonds9

About bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide

bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide (PubChem CID 70248010) has the molecular formula C26H46I2N2O4 and a molecular weight of 704.47 g/mol. Its IUPAC name is bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide.

Molecular Properties

Compound Namebis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide
PubChem CID70248010
Molecular FormulaC26H46I2N2O4
Molecular Weight704.47 g/mol
Exact Mass704.15
IUPAC Namebis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide
SMILESCC[N+]1(C)C2CCC1CC(OC(=O)CCCCC(=O)OC1CC3CCC(C1)[N+]3(C)CC)C2.[I-].[I-]
InChIInChI=1S/C26H46N2O4.2HI/c1-5-27(3)19-11-12-20(27)16-23(15-19)31-25(29)9-7-8-10-26(30)32-24-17-21-13-14-22(18-24)28(21,4)6-2;;/h19-24H,5-18H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyWGTGPQYXPCPVNR-UHFFFAOYSA-L
XLogP-2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.47
LogP ≤ 5-2.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide 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

bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate
CID 22615900
cyclopropyl decanoate
CID 154321154
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
cyclobutyl pentadecanoate
CID 46229794
(1-ethyl-1-methylazepan-1-ium-4-yl) octadecanoate
CID 110188475
cycloheptyl 6-ethoxyhexanoate
CID 134561724
(1,1-dimethylazepan-1-ium-4-yl) octadecanoate
CID 110188471
[4-(5-oxohexanoyloxy)cyclohexyl] 5-oxohexanoate
CID 142724767
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
(1-hydroxypiperidin-4-yl) octanoate
CID 21019115
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate
CID 170274436

Frequently Asked Questions

What is the IUPAC name of bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide?
The IUPAC name of bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide (CID 70248010) is bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide.
What is the SMILES notation for bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide?
The canonical SMILES for bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide is CC[N+]1(C)C2CCC1CC(OC(=O)CCCCC(=O)OC1CC3CCC(C1)[N+]3(C)CC)C2.[I-].[I-].
What is the InChIKey of bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide?
The InChIKey is WGTGPQYXPCPVNR-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H46N2O4.2HI/c1-5-27(3)19-11-12-20(27)16-23(15-19)31-25(29)9-7-8-10-26(30)32-24-17-21-13-14-22(18-24)28(21,4)6-2;;/h19-24H,5-18H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide?
bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide has a molecular weight of 704.47 g/mol, XLogP of -2.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide is sourced from PubChem (CID 70248010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).