trimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide

C28H54Br2N2O — CID 54769143

IUPACtrimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide
SMILESCCCCCCCCCCCCCCOc1c(C[N+](C)(C)C)cccc1C[N+](C)(C)C.[Br-].[Br-]
InChIInChI=1S/C28H54N2O.2BrH/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-31-28-26(24-29(2,3)4)21-20-22-27(28)25-30(5,6)7;;/h20-22H,8-19,23-25H2,1-7H3;2*1H/q+2;;/p-2
InChIKeySPCZRRZYOMGPNT-UHFFFAOYSA-L
MW594.56 g/mol
LogP1.19
Rot. Bonds18

About trimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide

trimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide (PubChem CID 54769143) has the molecular formula C28H54Br2N2O and a molecular weight of 594.56 g/mol. Its IUPAC name is trimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide.

Molecular Properties

Compound Nametrimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide
PubChem CID54769143
Molecular FormulaC28H54Br2N2O
Molecular Weight594.56 g/mol
Exact Mass592.26
IUPAC Nametrimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide
SMILESCCCCCCCCCCCCCCOc1c(C[N+](C)(C)C)cccc1C[N+](C)(C)C.[Br-].[Br-]
InChIInChI=1S/C28H54N2O.2BrH/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-31-28-26(24-29(2,3)4)21-20-22-27(28)25-30(5,6)7;;/h20-22H,8-19,23-25H2,1-7H3;2*1H/q+2;;/p-2
InChIKeySPCZRRZYOMGPNT-UHFFFAOYSA-L
XLogP1.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.56
LogP ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of trimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide?
The IUPAC name of trimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide (CID 54769143) is trimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide.
What is the SMILES notation for trimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide?
The canonical SMILES for trimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide is CCCCCCCCCCCCCCOc1c(C[N+](C)(C)C)cccc1C[N+](C)(C)C.[Br-].[Br-].
What is the InChIKey of trimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide?
The InChIKey is SPCZRRZYOMGPNT-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H54N2O.2BrH/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-31-28-26(24-29(2,3)4)21-20-22-27(28)25-30(5,6)7;;/h20-22H,8-19,23-25H2,1-7H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide?
trimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide has a molecular weight of 594.56 g/mol, XLogP of 1.19, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[2-tetradecoxy-3-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide is sourced from PubChem (CID 54769143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).