methyl-prop-2-ynyl-(3-sulfopropyl)azanium

C7H14NO3S+ — CID 163969201

IUPACmethyl-prop-2-ynyl-(3-sulfopropyl)azanium
SMILESC#CC[NH+](C)CCCS(=O)(=O)O
InChIInChI=1S/C7H13NO3S/c1-3-5-8(2)6-4-7-12(9,10)11/h1H,4-7H2,2H3,(H,9,10,11)/p+1
InChIKeySOMXNWBZYZVUHZ-UHFFFAOYSA-O
MW192.26 g/mol
LogP-1.59
Rot. Bonds5

About methyl-prop-2-ynyl-(3-sulfopropyl)azanium

methyl-prop-2-ynyl-(3-sulfopropyl)azanium (PubChem CID 163969201) has the molecular formula C7H14NO3S+ and a molecular weight of 192.26 g/mol. Its IUPAC name is methyl-prop-2-ynyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namemethyl-prop-2-ynyl-(3-sulfopropyl)azanium
PubChem CID163969201
Molecular FormulaC7H14NO3S+
Molecular Weight192.26 g/mol
Exact Mass192.07
IUPAC Namemethyl-prop-2-ynyl-(3-sulfopropyl)azanium
SMILESC#CC[NH+](C)CCCS(=O)(=O)O
InChIInChI=1S/C7H13NO3S/c1-3-5-8(2)6-4-7-12(9,10)11/h1H,4-7H2,2H3,(H,9,10,11)/p+1
InChIKeySOMXNWBZYZVUHZ-UHFFFAOYSA-O
XLogP-1.59
TPSA58.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl-prop-2-ynyl-(3-sulfopropyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide
CID 146629341
3-prop-2-ynoxypropane-1-sulfonic acid
CID 2824968
octane-1,8-disulfonic acid
CID 18172926
CID 88853027
CID 88853027
propane-1-sulfonic acid;prop-2-yn-1-amine
CID 174672396
4-oxopentane-1-sulfonic acid
CID 58091797
methyl-(4-phenylpent-4-enyl)-prop-2-ynylazanium
CID 118987995
3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid
CID 175801605
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763
methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium
CID 146629606
butane-1-sulfonic acid;sulfane
CID 174687882

Frequently Asked Questions

What is the IUPAC name of methyl-prop-2-ynyl-(3-sulfopropyl)azanium?
The IUPAC name of methyl-prop-2-ynyl-(3-sulfopropyl)azanium (CID 163969201) is methyl-prop-2-ynyl-(3-sulfopropyl)azanium.
What is the SMILES notation for methyl-prop-2-ynyl-(3-sulfopropyl)azanium?
The canonical SMILES for methyl-prop-2-ynyl-(3-sulfopropyl)azanium is C#CC[NH+](C)CCCS(=O)(=O)O.
What is the InChIKey of methyl-prop-2-ynyl-(3-sulfopropyl)azanium?
The InChIKey is SOMXNWBZYZVUHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13NO3S/c1-3-5-8(2)6-4-7-12(9,10)11/h1H,4-7H2,2H3,(H,9,10,11)/p+1.
What are the key properties of methyl-prop-2-ynyl-(3-sulfopropyl)azanium?
methyl-prop-2-ynyl-(3-sulfopropyl)azanium has a molecular weight of 192.26 g/mol, XLogP of -1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-prop-2-ynyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 163969201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).