methyl(4-sulfobutyl)azanium

C5H14NO3S+ — CID 59964633

IUPACmethyl(4-sulfobutyl)azanium
SMILESC[NH2+]CCCCS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-6-4-2-3-5-10(7,8)9/h6H,2-5H2,1H3,(H,7,8,9)/p+1
InChIKeyGGYUPZCMPLDQNM-UHFFFAOYSA-O
MW168.24 g/mol
LogP-1.15
Rot. Bonds5

About methyl(4-sulfobutyl)azanium

methyl(4-sulfobutyl)azanium (PubChem CID 59964633) has the molecular formula C5H14NO3S+ and a molecular weight of 168.24 g/mol. Its IUPAC name is methyl(4-sulfobutyl)azanium.

Molecular Properties

Compound Namemethyl(4-sulfobutyl)azanium
PubChem CID59964633
Molecular FormulaC5H14NO3S+
Molecular Weight168.24 g/mol
Exact Mass168.07
IUPAC Namemethyl(4-sulfobutyl)azanium
SMILESC[NH2+]CCCCS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-6-4-2-3-5-10(7,8)9/h6H,2-5H2,1H3,(H,7,8,9)/p+1
InChIKeyGGYUPZCMPLDQNM-UHFFFAOYSA-O
XLogP-1.15
TPSA70.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl(4-sulfobutyl)azanium?
The IUPAC name of methyl(4-sulfobutyl)azanium (CID 59964633) is methyl(4-sulfobutyl)azanium.
What is the SMILES notation for methyl(4-sulfobutyl)azanium?
The canonical SMILES for methyl(4-sulfobutyl)azanium is C[NH2+]CCCCS(=O)(=O)O.
What is the InChIKey of methyl(4-sulfobutyl)azanium?
The InChIKey is GGYUPZCMPLDQNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H13NO3S/c1-6-4-2-3-5-10(7,8)9/h6H,2-5H2,1H3,(H,7,8,9)/p+1.
What are the key properties of methyl(4-sulfobutyl)azanium?
methyl(4-sulfobutyl)azanium has a molecular weight of 168.24 g/mol, XLogP of -1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(4-sulfobutyl)azanium is sourced from PubChem (CID 59964633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).