dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide

C8H16INO3S — CID 146629341

IUPACdimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide
SMILESC#CC[N+](C)(C)CCCS(=O)(=O)O.[I-]
InChIInChI=1S/C8H15NO3S.HI/c1-4-6-9(2,3)7-5-8-13(10,11)12;/h1H,5-8H2,2-3H3;1H
InChIKeyXINIHTDDIBLFHQ-UHFFFAOYSA-N
MW333.19 g/mol
LogP-3.02
Rot. Bonds5

About dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide

dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide (PubChem CID 146629341) has the molecular formula C8H16INO3S and a molecular weight of 333.19 g/mol. Its IUPAC name is dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide.

Molecular Properties

Compound Namedimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide
PubChem CID146629341
Molecular FormulaC8H16INO3S
Molecular Weight333.19 g/mol
Exact Mass332.99
IUPAC Namedimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide
SMILESC#CC[N+](C)(C)CCCS(=O)(=O)O.[I-]
InChIInChI=1S/C8H15NO3S.HI/c1-4-6-9(2,3)7-5-8-13(10,11)12;/h1H,5-8H2,2-3H3;1H
InChIKeyXINIHTDDIBLFHQ-UHFFFAOYSA-N
XLogP-3.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 5-3.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium
CID 146629606
ethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
CID 22486480
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium
CID 2780167
[4-(methanesulfonamido)-4-oxobutyl]-dimethyl-prop-2-ynylazanium
CID 146668937
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 122550419
dimethyl-(3-sulfopropyl)-(3-trimethylsilylpropyl)azanium
CID 160815943
bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium
CID 53495195
dimethyl-octadecyl-prop-2-ynylazanium
CID 14625652
3-dihydroxysilyloxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 123400119

Frequently Asked Questions

What is the IUPAC name of dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide?
The IUPAC name of dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide (CID 146629341) is dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide.
What is the SMILES notation for dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide?
The canonical SMILES for dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide is C#CC[N+](C)(C)CCCS(=O)(=O)O.[I-].
What is the InChIKey of dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide?
The InChIKey is XINIHTDDIBLFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S.HI/c1-4-6-9(2,3)7-5-8-13(10,11)12;/h1H,5-8H2,2-3H3;1H.
What are the key properties of dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide?
dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide has a molecular weight of 333.19 g/mol, XLogP of -3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide is sourced from PubChem (CID 146629341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).