1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide

C77H160Br2N2O9 — CID 87817686

IUPAC1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide
SMILESCCCCCCCCCCCCCCOC(C)C(OCCCCCCCCCCCCCC)[N+](OCCC)(OCCC)C(C(C)O)[N+](OCCC)(OCCC)C(OCCCCCCCCCCCCCC)C(C)OCCCCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C77H160N2O9.2BrH/c1-12-20-24-28-32-36-40-44-48-52-56-60-68-81-73(10)76(83-70-62-58-54-50-46-42-38-34-30-26-22-14-3)78(85-64-16-5,86-65-17-6)75(72(9)80)79(87-66-18-7,88-67-19-8)77(84-71-63-59-55-51-47-43-39-35-31-27-23-15-4)74(11)82-69-61-57-53-49-45-41-37-33-29-25-21-13-2;;/h72-77,80H,12-71H2,1-11H3;2*1H/q+2;;/p-2
InChIKeyIRHSNGGXWRYYKN-UHFFFAOYSA-L
MW1417.94 g/mol
LogP18.00
Rot. Bonds75

About 1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide

1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide (PubChem CID 87817686) has the molecular formula C77H160Br2N2O9 and a molecular weight of 1417.94 g/mol. Its IUPAC name is 1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide.

Molecular Properties

Compound Name1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide
PubChem CID87817686
Molecular FormulaC77H160Br2N2O9
Molecular Weight1417.94 g/mol
Exact Mass1415.05
IUPAC Name1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide
SMILESCCCCCCCCCCCCCCOC(C)C(OCCCCCCCCCCCCCC)[N+](OCCC)(OCCC)C(C(C)O)[N+](OCCC)(OCCC)C(OCCCCCCCCCCCCCC)C(C)OCCCCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C77H160N2O9.2BrH/c1-12-20-24-28-32-36-40-44-48-52-56-60-68-81-73(10)76(83-70-62-58-54-50-46-42-38-34-30-26-22-14-3)78(85-64-16-5,86-65-17-6)75(72(9)80)79(87-66-18-7,88-67-19-8)77(84-71-63-59-55-51-47-43-39-35-31-27-23-15-4)74(11)82-69-61-57-53-49-45-41-37-33-29-25-21-13-2;;/h72-77,80H,12-71H2,1-11H3;2*1H/q+2;;/p-2
InChIKeyIRHSNGGXWRYYKN-UHFFFAOYSA-L
XLogP18.00
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds75
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001417.94
LogP ≤ 518.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-octoxybutan-2-ol
CID 54496266
(2-hydroxy-1-pentoxypropyl)-trimethylazanium
CID 174548714
1,2-bis(octadec-9-enoxy)propyl-trimethylazanium chloride
CID 173005049
1-heptacontoxyethanol
CID 169098461
(2R,3S)-3-hexadecoxybutane-1,2-diol
CID 14233165
1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide
CID 146224934
1-(3-propoxyundecan-2-yloxy)dodecane
CID 91553470
1-(2-propoxyundecan-3-yloxy)dodecane
CID 91370183
1-amino-1-octoxypropan-2-ol
CID 174604466
icosoxymethanediol
CID 175975847
1-pentoxyethanol
CID 19598527
1-(1-hexoxyethoxy)ethanol
CID 22559456

Frequently Asked Questions

What is the IUPAC name of 1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide?
The IUPAC name of 1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide (CID 87817686) is 1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide.
What is the SMILES notation for 1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide?
The canonical SMILES for 1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide is CCCCCCCCCCCCCCOC(C)C(OCCCCCCCCCCCCCC)[N+](OCCC)(OCCC)C(C(C)O)[N+](OCCC)(OCCC)C(OCCCCCCCCCCCCCC)C(C)OCCCCCCCCCCCCCC.[Br-].[Br-].
What is the InChIKey of 1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide?
The InChIKey is IRHSNGGXWRYYKN-UHFFFAOYSA-L. The full InChI is InChI=1S/C77H160N2O9.2BrH/c1-12-20-24-28-32-36-40-44-48-52-56-60-68-81-73(10)76(83-70-62-58-54-50-46-42-38-34-30-26-22-14-3)78(85-64-16-5,86-65-17-6)75(72(9)80)79(87-66-18-7,88-67-19-8)77(84-71-63-59-55-51-47-43-39-35-31-27-23-15-4)74(11)82-69-61-57-53-49-45-41-37-33-29-25-21-13-2;;/h72-77,80H,12-71H2,1-11H3;2*1H/q+2;;/p-2.
What are the key properties of 1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide?
1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide has a molecular weight of 1417.94 g/mol, XLogP of 18.00, 75 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(tetradecoxy)propyl-[1-[1,2-di(tetradecoxy)propyl-dipropoxyazaniumyl]-2-hydroxypropyl]-dipropoxyazanium dibromide is sourced from PubChem (CID 87817686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).