1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide

C35H72I2N2O2 — CID 158637446

IUPAC1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide
SMILESCCCCCCCCCCOCC(CCCCCCOCCCCC)(C[N+]1(C)CCCC1)C[N+]1(C)CCCC1.[I-].[I-]
InChIInChI=1S/C35H72N2O2.2HI/c1-5-7-9-10-11-12-14-23-31-39-34-35(32-36(3)25-17-18-26-36,33-37(4)27-19-20-28-37)24-16-13-15-22-30-38-29-21-8-6-2;;/h5-34H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyFMFSQVQZLJFEQL-UHFFFAOYSA-L
MW806.78 g/mol
LogP2.78
Rot. Bonds26

About 1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide

1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide (PubChem CID 158637446) has the molecular formula C35H72I2N2O2 and a molecular weight of 806.78 g/mol. Its IUPAC name is 1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide.

Molecular Properties

Compound Name1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide
PubChem CID158637446
Molecular FormulaC35H72I2N2O2
Molecular Weight806.78 g/mol
Exact Mass806.37
IUPAC Name1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide
SMILESCCCCCCCCCCOCC(CCCCCCOCCCCC)(C[N+]1(C)CCCC1)C[N+]1(C)CCCC1.[I-].[I-]
InChIInChI=1S/C35H72N2O2.2HI/c1-5-7-9-10-11-12-14-23-31-39-34-35(32-36(3)25-17-18-26-36,33-37(4)27-19-20-28-37)24-16-13-15-22-30-38-29-21-8-6-2;;/h5-34H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyFMFSQVQZLJFEQL-UHFFFAOYSA-L
XLogP2.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500806.78
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium 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

1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium
CID 19965857
1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane
CID 58491994
2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
CID 58492091
[12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide
CID 161397678
4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine
CID 58492003
2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine
CID 58492058
2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium
CID 58491992
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
1-decoxydocosane
CID 87077677
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-dodecoxyhexadecane
CID 22256973

Frequently Asked Questions

What is the IUPAC name of 1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide?
The IUPAC name of 1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide (CID 158637446) is 1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide.
What is the SMILES notation for 1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide?
The canonical SMILES for 1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide is CCCCCCCCCCOCC(CCCCCCOCCCCC)(C[N+]1(C)CCCC1)C[N+]1(C)CCCC1.[I-].[I-].
What is the InChIKey of 1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide?
The InChIKey is FMFSQVQZLJFEQL-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H72N2O2.2HI/c1-5-7-9-10-11-12-14-23-31-39-34-35(32-36(3)25-17-18-26-36,33-37(4)27-19-20-28-37)24-16-13-15-22-30-38-29-21-8-6-2;;/h5-34H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide?
1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide has a molecular weight of 806.78 g/mol, XLogP of 2.78, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide is sourced from PubChem (CID 158637446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).