tri(pentadecyl)-(3-sulfopropyl)azanium

C48H100NO3S+ — CID 101285425

IUPACtri(pentadecyl)-(3-sulfopropyl)azanium
SMILESCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)CCCS(=O)(=O)O
InChIInChI=1S/C48H99NO3S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-44-49(47-43-48-53(50,51)52,45-41-38-35-32-29-26-23-20-17-14-11-8-5-2)46-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3/p+1
InChIKeyLYYDEMYUZYRRSR-UHFFFAOYSA-O
MW771.40 g/mol
LogP16.35
Rot. Bonds46

About tri(pentadecyl)-(3-sulfopropyl)azanium

tri(pentadecyl)-(3-sulfopropyl)azanium (PubChem CID 101285425) has the molecular formula C48H100NO3S+ and a molecular weight of 771.40 g/mol. Its IUPAC name is tri(pentadecyl)-(3-sulfopropyl)azanium.

Molecular Properties

Compound Nametri(pentadecyl)-(3-sulfopropyl)azanium
PubChem CID101285425
Molecular FormulaC48H100NO3S+
Molecular Weight771.40 g/mol
Exact Mass770.74
IUPAC Nametri(pentadecyl)-(3-sulfopropyl)azanium
SMILESCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)CCCS(=O)(=O)O
InChIInChI=1S/C48H99NO3S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-44-49(47-43-48-53(50,51)52,45-41-38-35-32-29-26-23-20-17-14-11-8-5-2)46-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3/p+1
InChIKeyLYYDEMYUZYRRSR-UHFFFAOYSA-O
XLogP16.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.40
LogP ≤ 516.35
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(nonyl)-(2-sulfoethyl)azanium
CID 101285374
dodecyl-diethyl-(4-sulfobutyl)azanium
CID 57238263
ethanesulfonic acid;tetrahexylazanium
CID 87092635
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
decane-1-sulfonic acid
CID 157391186
docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
tetraethylazanium;undecane-1-sulfonic acid
CID 174871658
azane;octadecane-1-sulfonic acid
CID 173437409
decane-1-sulfonic acid;silver
CID 72587294
CID 87263567
CID 87263567

Frequently Asked Questions

What is the IUPAC name of tri(pentadecyl)-(3-sulfopropyl)azanium?
The IUPAC name of tri(pentadecyl)-(3-sulfopropyl)azanium (CID 101285425) is tri(pentadecyl)-(3-sulfopropyl)azanium.
What is the SMILES notation for tri(pentadecyl)-(3-sulfopropyl)azanium?
The canonical SMILES for tri(pentadecyl)-(3-sulfopropyl)azanium is CCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)CCCS(=O)(=O)O.
What is the InChIKey of tri(pentadecyl)-(3-sulfopropyl)azanium?
The InChIKey is LYYDEMYUZYRRSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H99NO3S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-44-49(47-43-48-53(50,51)52,45-41-38-35-32-29-26-23-20-17-14-11-8-5-2)46-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3/p+1.
What are the key properties of tri(pentadecyl)-(3-sulfopropyl)azanium?
tri(pentadecyl)-(3-sulfopropyl)azanium has a molecular weight of 771.40 g/mol, XLogP of 16.35, 46 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tri(pentadecyl)-(3-sulfopropyl)azanium is sourced from PubChem (CID 101285425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).