[3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium

C52H118N6O13+6 — CID 140687747

IUPAC[3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium
SMILESCC[NH+](CC)CC(O)COCC(COCC(O)C[NH+](CC)CC)(COCC(O)C[NH+](CC)CC)COCC(COCC(O)C[NH+](CC)CC)(COCC(O)C[NH+](CC)CC)COCC(O)C[NH+](CC)CC
InChIInChI=1S/C52H112N6O13/c1-13-53(14-2)25-45(59)31-65-37-51(38-66-32-46(60)26-54(15-3)16-4,39-67-33-47(61)27-55(17-5)18-6)43-71-44-52(40-68-34-48(62)28-56(19-7)20-8,41-69-35-49(63)29-57(21-9)22-10)42-70-36-50(64)30-58(23-11)24-12/h45-50,59-64H,13-44H2,1-12H3/p+6
InChIKeyINCABIGGWSSYJZ-UHFFFAOYSA-T
MW1035.54 g/mol
LogP-7.21
Rot. Bonds52

About [3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium

[3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium (PubChem CID 140687747) has the molecular formula C52H118N6O13+6 and a molecular weight of 1035.54 g/mol. Its IUPAC name is [3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium.

Molecular Properties

Compound Name[3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium
PubChem CID140687747
Molecular FormulaC52H118N6O13+6
Molecular Weight1035.54 g/mol
Exact Mass1034.87
IUPAC Name[3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium
SMILESCC[NH+](CC)CC(O)COCC(COCC(O)C[NH+](CC)CC)(COCC(O)C[NH+](CC)CC)COCC(COCC(O)C[NH+](CC)CC)(COCC(O)C[NH+](CC)CC)COCC(O)C[NH+](CC)CC
InChIInChI=1S/C52H112N6O13/c1-13-53(14-2)25-45(59)31-65-37-51(38-66-32-46(60)26-54(15-3)16-4,39-67-33-47(61)27-55(17-5)18-6)43-71-44-52(40-68-34-48(62)28-56(19-7)20-8,41-69-35-49(63)29-57(21-9)22-10)42-70-36-50(64)30-58(23-11)24-12/h45-50,59-64H,13-44H2,1-12H3/p+6
InChIKeyINCABIGGWSSYJZ-UHFFFAOYSA-T
XLogP-7.21
TPSA212.63 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds52
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.54
LogP ≤ 5-7.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Analyze [3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium?
The IUPAC name of [3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium (CID 140687747) is [3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium.
What is the SMILES notation for [3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium?
The canonical SMILES for [3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium is CC[NH+](CC)CC(O)COCC(COCC(O)C[NH+](CC)CC)(COCC(O)C[NH+](CC)CC)COCC(COCC(O)C[NH+](CC)CC)(COCC(O)C[NH+](CC)CC)COCC(O)C[NH+](CC)CC.
What is the InChIKey of [3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium?
The InChIKey is INCABIGGWSSYJZ-UHFFFAOYSA-T. The full InChI is InChI=1S/C52H112N6O13/c1-13-53(14-2)25-45(59)31-65-37-51(38-66-32-46(60)26-54(15-3)16-4,39-67-33-47(61)27-55(17-5)18-6)43-71-44-52(40-68-34-48(62)28-56(19-7)20-8,41-69-35-49(63)29-57(21-9)22-10)42-70-36-50(64)30-58(23-11)24-12/h45-50,59-64H,13-44H2,1-12H3/p+6.
What are the key properties of [3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium?
[3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium has a molecular weight of 1035.54 g/mol, XLogP of -7.21, 52 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium is sourced from PubChem (CID 140687747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).