(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide

C38H82Br2N2O4 — CID 175686312

IUPAC(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
SMILESCCCCCCCCCCCCOCC(O)C[N+](C)(C)CCCC[N+](C)(C)CC(O)COCCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C38H82N2O4.2BrH/c1-7-9-11-13-15-17-19-21-23-27-31-43-35-37(41)33-39(3,4)29-25-26-30-40(5,6)34-38(42)36-44-32-28-24-22-20-18-16-14-12-10-8-2;;/h37-38,41-42H,7-36H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyYXZFDSFJAQOWEZ-UHFFFAOYSA-L
MW790.89 g/mol
LogP2.52
Rot. Bonds35

About (3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide

(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide (PubChem CID 175686312) has the molecular formula C38H82Br2N2O4 and a molecular weight of 790.89 g/mol. Its IUPAC name is (3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
PubChem CID175686312
Molecular FormulaC38H82Br2N2O4
Molecular Weight790.89 g/mol
Exact Mass788.46
IUPAC Name(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
SMILESCCCCCCCCCCCCOCC(O)C[N+](C)(C)CCCC[N+](C)(C)CC(O)COCCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C38H82N2O4.2BrH/c1-7-9-11-13-15-17-19-21-23-27-31-43-35-37(41)33-39(3,4)29-25-26-30-40(5,6)34-38(42)36-44-32-28-24-22-20-18-16-14-12-10-8-2;;/h37-38,41-42H,7-36H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyYXZFDSFJAQOWEZ-UHFFFAOYSA-L
XLogP2.52
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.89
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
CID 175684984
hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678
(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
CID 88657652
dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium
CID 89331810
(2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate
CID 88503358
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846
(2-hydroxy-3-tetradecoxypropyl)-trimethylazanium chloride
CID 88503365
[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
CID 102514579
hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride
CID 131719621
[2-hydroxy-3-(2-tetradecoxyethoxy)propyl]-trimethylazanium
CID 15825767
[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium
CID 100925499

Frequently Asked Questions

What is the IUPAC name of (3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide?
The IUPAC name of (3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide (CID 175686312) is (3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide.
What is the SMILES notation for (3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide?
The canonical SMILES for (3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide is CCCCCCCCCCCCOCC(O)C[N+](C)(C)CCCC[N+](C)(C)CC(O)COCCCCCCCCCCCC.[Br-].[Br-].
What is the InChIKey of (3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide?
The InChIKey is YXZFDSFJAQOWEZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H82N2O4.2BrH/c1-7-9-11-13-15-17-19-21-23-27-31-43-35-37(41)33-39(3,4)29-25-26-30-40(5,6)34-38(42)36-44-32-28-24-22-20-18-16-14-12-10-8-2;;/h37-38,41-42H,7-36H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of (3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide?
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide has a molecular weight of 790.89 g/mol, XLogP of 2.52, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide is sourced from PubChem (CID 175686312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).