dimethyl-propan-2-yl-(3-sulfopropyl)azanium

C8H20NO3S+ — CID 163820241

IUPACdimethyl-propan-2-yl-(3-sulfopropyl)azanium
SMILESCC(C)[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-8(2)9(3,4)6-5-7-13(10,11)12/h8H,5-7H2,1-4H3/p+1
InChIKeyNUTSFFMHJYPHAS-UHFFFAOYSA-O
MW210.32 g/mol
LogP0.75
Rot. Bonds5

About dimethyl-propan-2-yl-(3-sulfopropyl)azanium

dimethyl-propan-2-yl-(3-sulfopropyl)azanium (PubChem CID 163820241) has the molecular formula C8H20NO3S+ and a molecular weight of 210.32 g/mol. Its IUPAC name is dimethyl-propan-2-yl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-propan-2-yl-(3-sulfopropyl)azanium
PubChem CID163820241
Molecular FormulaC8H20NO3S+
Molecular Weight210.32 g/mol
Exact Mass210.12
IUPAC Namedimethyl-propan-2-yl-(3-sulfopropyl)azanium
SMILESCC(C)[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-8(2)9(3,4)6-5-7-13(10,11)12/h8H,5-7H2,1-4H3/p+1
InChIKeyNUTSFFMHJYPHAS-UHFFFAOYSA-O
XLogP0.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-propan-2-yl-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-propan-2-yl-(3-sulfopropyl)azanium (CID 163820241) is dimethyl-propan-2-yl-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-propan-2-yl-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-propan-2-yl-(3-sulfopropyl)azanium is CC(C)[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-propan-2-yl-(3-sulfopropyl)azanium?
The InChIKey is NUTSFFMHJYPHAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H19NO3S/c1-8(2)9(3,4)6-5-7-13(10,11)12/h8H,5-7H2,1-4H3/p+1.
What are the key properties of dimethyl-propan-2-yl-(3-sulfopropyl)azanium?
dimethyl-propan-2-yl-(3-sulfopropyl)azanium has a molecular weight of 210.32 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-propan-2-yl-(3-sulfopropyl)azanium is sourced from PubChem (CID 163820241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).