methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium

C9H14NO3S+ — CID 146629606

IUPACmethyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium
SMILESC#CC[N+](C)(CC#C)CCS(=O)(=O)O
InChIInChI=1S/C9H13NO3S/c1-4-6-10(3,7-5-2)8-9-14(11,12)13/h1-2H,6-9H2,3H3/p+1
InChIKeyFSCFVZFIPWHTDD-UHFFFAOYSA-O
MW216.28 g/mol
LogP-0.41
Rot. Bonds5

About methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium

methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium (PubChem CID 146629606) has the molecular formula C9H14NO3S+ and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium.

Molecular Properties

Compound Namemethyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium
PubChem CID146629606
Molecular FormulaC9H14NO3S+
Molecular Weight216.28 g/mol
Exact Mass216.07
IUPAC Namemethyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium
SMILESC#CC[N+](C)(CC#C)CCS(=O)(=O)O
InChIInChI=1S/C9H13NO3S/c1-4-6-10(3,7-5-2)8-9-14(11,12)13/h1-2H,6-9H2,3H3/p+1
InChIKeyFSCFVZFIPWHTDD-UHFFFAOYSA-O
XLogP-0.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-0.41
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide
CID 146629341
bis(aminomethyl)-methyl-(2-sulfoethyl)azanium
CID 89432733
bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium
CID 53495195
propane-1-sulfonic acid;prop-2-yn-1-amine
CID 174672396
dimethyl-(2-methylpropyl)-(2-sulfoethyl)azanium
CID 140913658
2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium
CID 134553320
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
trifluoromethanesulfonic acid;trimethyl(4-sulfobutyl)azanium
CID 87059940
docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
ethanesulfonic acid;tridodecyl(methyl)azanium
CID 87092522
methyl-prop-2-ynyl-(3-sulfopropyl)azanium
CID 163969201
ethane-1,2-disulfonic acid;methane
CID 161397392

Frequently Asked Questions

What is the IUPAC name of methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium?
The IUPAC name of methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium (CID 146629606) is methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium.
What is the SMILES notation for methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium?
The canonical SMILES for methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium is C#CC[N+](C)(CC#C)CCS(=O)(=O)O.
What is the InChIKey of methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium?
The InChIKey is FSCFVZFIPWHTDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13NO3S/c1-4-6-10(3,7-5-2)8-9-14(11,12)13/h1-2H,6-9H2,3H3/p+1.
What are the key properties of methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium?
methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium has a molecular weight of 216.28 g/mol, XLogP of -0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium is sourced from PubChem (CID 146629606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).