1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane

C23H48AlNO — CID 139905070

IUPAC1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane
SMILESCCCCCCCC[Al](CCCCCCCC)OC(C)C1CCN(C)C1
InChIInChI=1S/2C8H17.C7H14NO.Al/c2*1-3-5-7-8-6-4-2;1-6(9)7-3-4-8(2)5-7;/h2*1,3-8H2,2H3;6-7H,3-5H2,1-2H3;/q;;-1;+1
InChIKeyIFCFWYLLBQABFT-UHFFFAOYSA-N
MW381.63 g/mol
LogP7.06
Rot. Bonds17

About 1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane

1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane (PubChem CID 139905070) has the molecular formula C23H48AlNO and a molecular weight of 381.63 g/mol. Its IUPAC name is 1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane.

Molecular Properties

Compound Name1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane
PubChem CID139905070
Molecular FormulaC23H48AlNO
Molecular Weight381.63 g/mol
Exact Mass381.36
IUPAC Name1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane
SMILESCCCCCCCC[Al](CCCCCCCC)OC(C)C1CCN(C)C1
InChIInChI=1S/2C8H17.C7H14NO.Al/c2*1-3-5-7-8-6-4-2;1-6(9)7-3-4-8(2)5-7;/h2*1,3-8H2,2H3;6-7H,3-5H2,1-2H3;/q;;-1;+1
InChIKeyIFCFWYLLBQABFT-UHFFFAOYSA-N
XLogP7.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.63
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylpiperidin-4-yl)ethoxy-dioctylalumane
CID 139905093
1-(1-ethylpyrrolidin-3-yl)ethoxy-dioctylalumane
CID 139905147
dihexyl-[1-(oxan-4-yl)ethoxy]alumane
CID 139905185
1-methyl-3-tridecan-7-ylpyrrolidine
CID 129157230
1-methyl-3-tetradecan-7-ylpyrrolidine
CID 166688622
1-methyl-4-propan-2-ylpiperidine;pentane
CID 163403210
1-methyl-3-propan-2-ylpyrrolidine
CID 21355395
ethane;(3R)-1-methyl-3-propan-2-ylpyrrolidine
CID 176952918
1,1-bis(1-methylpiperidin-4-yl)tetradecan-2-amine
CID 57201068
1-decyl-4-propan-2-ylpiperidine
CID 166461232
1-methyl-N-nonan-2-ylpiperidin-4-amine
CID 43373312
N-[2-(1-methylpiperidin-4-yl)ethyl]octan-2-amine
CID 115717494

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane?
The IUPAC name of 1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane (CID 139905070) is 1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane.
What is the SMILES notation for 1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane?
The canonical SMILES for 1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane is CCCCCCCC[Al](CCCCCCCC)OC(C)C1CCN(C)C1.
What is the InChIKey of 1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane?
The InChIKey is IFCFWYLLBQABFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17.C7H14NO.Al/c2*1-3-5-7-8-6-4-2;1-6(9)7-3-4-8(2)5-7;/h2*1,3-8H2,2H3;6-7H,3-5H2,1-2H3;/q;;-1;+1.
What are the key properties of 1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane?
1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane has a molecular weight of 381.63 g/mol, XLogP of 7.06, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane is sourced from PubChem (CID 139905070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).