[12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide

C43H92I2N2O2 — CID 161397678

IUPAC[12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide
SMILESCCCCCCCCCCCCCCOCC(CCCCCCCCOCCCCCCC)(CCC[N+](C)(C)C)CCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C43H92N2O2.2HI/c1-9-11-13-15-16-17-18-19-20-22-27-31-41-47-42-43(35-32-37-44(3,4)5,36-33-38-45(6,7)8)34-28-24-21-23-26-30-40-46-39-29-25-14-12-10-2;;/h9-42H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyAFNUSZRPPQBFTK-UHFFFAOYSA-L
MW923.03 g/mol
LogP6.39
Rot. Bonds38

About [12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide

[12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide (PubChem CID 161397678) has the molecular formula C43H92I2N2O2 and a molecular weight of 923.03 g/mol. Its IUPAC name is [12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide.

Molecular Properties

Compound Name[12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide
PubChem CID161397678
Molecular FormulaC43H92I2N2O2
Molecular Weight923.03 g/mol
Exact Mass922.52
IUPAC Name[12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide
SMILESCCCCCCCCCCCCCCOCC(CCCCCCCCOCCCCCCC)(CCC[N+](C)(C)C)CCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C43H92N2O2.2HI/c1-9-11-13-15-16-17-18-19-20-22-27-31-41-47-42-43(35-32-37-44(3,4)5,36-33-38-45(6,7)8)34-28-24-21-23-26-30-40-46-39-29-25-14-12-10-2;;/h9-42H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyAFNUSZRPPQBFTK-UHFFFAOYSA-L
XLogP6.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.03
LogP ≤ 56.39
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'}

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Related Compounds

2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium
CID 58491992
1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane
CID 58491994
4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine
CID 58492003
trimethyl(2-octoxyethyl)azanium bromide
CID 158985306
2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
CID 58492091
2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine
CID 58492058
1-[2-(decoxymethyl)-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-pentoxyoctyl]-1-methylpyrrolidin-1-ium diiodide
CID 158637446
phosphorous acid;trimethyl(2-octadecoxyethyl)azanium
CID 174575298
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptacosoxyheptacosane
CID 57287180

Frequently Asked Questions

What is the IUPAC name of [12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide?
The IUPAC name of [12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide (CID 161397678) is [12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide.
What is the SMILES notation for [12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide?
The canonical SMILES for [12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide is CCCCCCCCCCCCCCOCC(CCCCCCCCOCCCCCCC)(CCC[N+](C)(C)C)CCC[N+](C)(C)C.[I-].[I-].
What is the InChIKey of [12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide?
The InChIKey is AFNUSZRPPQBFTK-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H92N2O2.2HI/c1-9-11-13-15-16-17-18-19-20-22-27-31-41-47-42-43(35-32-37-44(3,4)5,36-33-38-45(6,7)8)34-28-24-21-23-26-30-40-46-39-29-25-14-12-10-2;;/h9-42H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of [12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide?
[12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide has a molecular weight of 923.03 g/mol, XLogP of 6.39, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide is sourced from PubChem (CID 161397678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).