tri(nonyl)-(2-sulfoethyl)azanium

C29H62NO3S+ — CID 101285374

IUPACtri(nonyl)-(2-sulfoethyl)azanium
SMILESCCCCCCCCC[N+](CCCCCCCCC)(CCCCCCCCC)CCS(=O)(=O)O
InChIInChI=1S/C29H61NO3S/c1-4-7-10-13-16-19-22-25-30(28-29-34(31,32)33,26-23-20-17-14-11-8-5-2)27-24-21-18-15-12-9-6-3/h4-29H2,1-3H3/p+1
InChIKeySYYFTCLSUHCGSV-UHFFFAOYSA-O
MW504.89 g/mol
LogP8.94
Rot. Bonds27

About tri(nonyl)-(2-sulfoethyl)azanium

tri(nonyl)-(2-sulfoethyl)azanium (PubChem CID 101285374) has the molecular formula C29H62NO3S+ and a molecular weight of 504.89 g/mol. Its IUPAC name is tri(nonyl)-(2-sulfoethyl)azanium.

Molecular Properties

Compound Nametri(nonyl)-(2-sulfoethyl)azanium
PubChem CID101285374
Molecular FormulaC29H62NO3S+
Molecular Weight504.89 g/mol
Exact Mass504.44
IUPAC Nametri(nonyl)-(2-sulfoethyl)azanium
SMILESCCCCCCCCC[N+](CCCCCCCCC)(CCCCCCCCC)CCS(=O)(=O)O
InChIInChI=1S/C29H61NO3S/c1-4-7-10-13-16-19-22-25-30(28-29-34(31,32)33,26-23-20-17-14-11-8-5-2)27-24-21-18-15-12-9-6-3/h4-29H2,1-3H3/p+1
InChIKeySYYFTCLSUHCGSV-UHFFFAOYSA-O
XLogP8.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.89
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfoethyl-tri(tetracosyl)azanium
CID 101285404
tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
ethanesulfonic acid;tetrahexylazanium
CID 87092635
dodecyl-diethyl-(4-sulfobutyl)azanium
CID 57238263
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
decane-1-sulfonic acid
CID 157391186
tetraethylazanium;undecane-1-sulfonic acid
CID 174871658
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
decane-1-sulfonic acid;silver
CID 72587294

Frequently Asked Questions

What is the IUPAC name of tri(nonyl)-(2-sulfoethyl)azanium?
The IUPAC name of tri(nonyl)-(2-sulfoethyl)azanium (CID 101285374) is tri(nonyl)-(2-sulfoethyl)azanium.
What is the SMILES notation for tri(nonyl)-(2-sulfoethyl)azanium?
The canonical SMILES for tri(nonyl)-(2-sulfoethyl)azanium is CCCCCCCCC[N+](CCCCCCCCC)(CCCCCCCCC)CCS(=O)(=O)O.
What is the InChIKey of tri(nonyl)-(2-sulfoethyl)azanium?
The InChIKey is SYYFTCLSUHCGSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H61NO3S/c1-4-7-10-13-16-19-22-25-30(28-29-34(31,32)33,26-23-20-17-14-11-8-5-2)27-24-21-18-15-12-9-6-3/h4-29H2,1-3H3/p+1.
What are the key properties of tri(nonyl)-(2-sulfoethyl)azanium?
tri(nonyl)-(2-sulfoethyl)azanium has a molecular weight of 504.89 g/mol, XLogP of 8.94, 27 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tri(nonyl)-(2-sulfoethyl)azanium is sourced from PubChem (CID 101285374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).