8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate

C17H34N2O4S — CID 122622583

IUPAC8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCCCCCCS(=O)(=O)[O-]
InChIInChI=1S/C17H34N2O4S/c1-16(2)17(20)18-12-11-14-19(3,4)13-9-7-5-6-8-10-15-24(21,22)23/h1,5-15H2,2-4H3,(H-,18,20,21,22,23)
InChIKeyVYYAWMKMUSZAIL-UHFFFAOYSA-N
MW362.54 g/mol
LogP2.03
Rot. Bonds14

About 8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate

8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate (PubChem CID 122622583) has the molecular formula C17H34N2O4S and a molecular weight of 362.54 g/mol. Its IUPAC name is 8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate.

Molecular Properties

Compound Name8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
PubChem CID122622583
Molecular FormulaC17H34N2O4S
Molecular Weight362.54 g/mol
Exact Mass362.22
IUPAC Name8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCCCCCCS(=O)(=O)[O-]
InChIInChI=1S/C17H34N2O4S/c1-16(2)17(20)18-12-11-14-19(3,4)13-9-7-5-6-8-10-15-24(21,22)23/h1,5-15H2,2-4H3,(H-,18,20,21,22,23)
InChIKeyVYYAWMKMUSZAIL-UHFFFAOYSA-N
XLogP2.03
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
CID 118856655
dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
CID 122622475
3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 146236857
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
CID 118143522
12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide
CID 167613154
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide
CID 87182014
4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 160964800
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233

Frequently Asked Questions

What is the IUPAC name of 8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate?
The IUPAC name of 8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate (CID 122622583) is 8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate.
What is the SMILES notation for 8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate?
The canonical SMILES for 8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate is C=C(C)C(=O)NCCC[N+](C)(C)CCCCCCCCS(=O)(=O)[O-].
What is the InChIKey of 8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate?
The InChIKey is VYYAWMKMUSZAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O4S/c1-16(2)17(20)18-12-11-14-19(3,4)13-9-7-5-6-8-10-15-24(21,22)23/h1,5-15H2,2-4H3,(H-,18,20,21,22,23).
What are the key properties of 8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate?
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate has a molecular weight of 362.54 g/mol, XLogP of 2.03, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate is sourced from PubChem (CID 122622583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).