trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide

C32H62Br2N2O — CID 56675513

IUPACtrimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C[N+](C)(C)C)ccc1C[N+](C)(C)C.[Br-].[Br-]
InChIInChI=1S/C32H62N2O.2BrH/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-35-32-27-30(28-33(2,3)4)24-25-31(32)29-34(5,6)7;;/h24-25,27H,8-23,26,28-29H2,1-7H3;2*1H/q+2;;/p-2
InChIKeyICHGDNCQSTVVQG-UHFFFAOYSA-L
MW650.67 g/mol
LogP2.75
Rot. Bonds22

About trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide

trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide (PubChem CID 56675513) has the molecular formula C32H62Br2N2O and a molecular weight of 650.67 g/mol. Its IUPAC name is trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide.

Molecular Properties

Compound Nametrimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide
PubChem CID56675513
Molecular FormulaC32H62Br2N2O
Molecular Weight650.67 g/mol
Exact Mass648.32
IUPAC Nametrimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C[N+](C)(C)C)ccc1C[N+](C)(C)C.[Br-].[Br-]
InChIInChI=1S/C32H62N2O.2BrH/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-35-32-27-30(28-33(2,3)4)24-25-31(32)29-34(5,6)7;;/h24-25,27H,8-23,26,28-29H2,1-7H3;2*1H/q+2;;/p-2
InChIKeyICHGDNCQSTVVQG-UHFFFAOYSA-L
XLogP2.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.67
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

[3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium
CID 54768907
(3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 101420836
methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
CID 102527795
(3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium
CID 88898594
1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene
CID 175140617
[4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium
CID 132505765
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
CID 71341806
[3,4-di(nonoxy)phenyl]methanol
CID 143615493
diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102579842
(3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium
CID 90678944

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide?
The IUPAC name of trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide (CID 56675513) is trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide.
What is the SMILES notation for trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide?
The canonical SMILES for trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide is CCCCCCCCCCCCCCCCCCOc1cc(C[N+](C)(C)C)ccc1C[N+](C)(C)C.[Br-].[Br-].
What is the InChIKey of trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide?
The InChIKey is ICHGDNCQSTVVQG-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H62N2O.2BrH/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-35-32-27-30(28-33(2,3)4)24-25-31(32)29-34(5,6)7;;/h24-25,27H,8-23,26,28-29H2,1-7H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide?
trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide has a molecular weight of 650.67 g/mol, XLogP of 2.75, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide is sourced from PubChem (CID 56675513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).