3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate

C16H31NO5S — CID 140867409

IUPAC3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate
SMILESC=C(C)C(=O)OCC(C)CC[NH+](CCCC)CCCS(=O)(=O)[O-]
InChIInChI=1S/C16H31NO5S/c1-5-6-9-17(10-7-12-23(19,20)21)11-8-15(4)13-22-16(18)14(2)3/h15H,2,5-13H2,1,3-4H3,(H,19,20,21)
InChIKeyYJZFOGMDVLBFSS-UHFFFAOYSA-N
MW349.49 g/mol
LogP0.75
Rot. Bonds13

About 3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate

3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate (PubChem CID 140867409) has the molecular formula C16H31NO5S and a molecular weight of 349.49 g/mol. Its IUPAC name is 3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate
PubChem CID140867409
Molecular FormulaC16H31NO5S
Molecular Weight349.49 g/mol
Exact Mass349.19
IUPAC Name3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate
SMILESC=C(C)C(=O)OCC(C)CC[NH+](CCCC)CCCS(=O)(=O)[O-]
InChIInChI=1S/C16H31NO5S/c1-5-6-9-17(10-7-12-23(19,20)21)11-8-15(4)13-22-16(18)14(2)3/h15H,2,5-13H2,1,3-4H3,(H,19,20,21)
InChIKeyYJZFOGMDVLBFSS-UHFFFAOYSA-N
XLogP0.75
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium
CID 161217318
2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 158597843
(6-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 139797896
[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 175542458
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate
CID 175563322
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 126739957
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate (CID 140867409) is 3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate is C=C(C)C(=O)OCC(C)CC[NH+](CCCC)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate?
The InChIKey is YJZFOGMDVLBFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO5S/c1-5-6-9-17(10-7-12-23(19,20)21)11-8-15(4)13-22-16(18)14(2)3/h15H,2,5-13H2,1,3-4H3,(H,19,20,21).
What are the key properties of 3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate?
3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate has a molecular weight of 349.49 g/mol, XLogP of 0.75, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 140867409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).