3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate

C51H96N6O16S4 — CID 167555698

IUPAC3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate
SMILESC=C(C)C(=O)OCCCCCCCCCCCN1CC[N+](C)(CCCS(=O)(=O)[O-])CC1.C=C(C)C(=O)OC[N+]1(CCCS(=O)(=O)[O-])CC[N+](C)(CCCS(=C)(=O)[O-])CC1.C=CC(=O)N1CC[N+](C)(CCCS(=O)(=O)[O-])CC1
InChIInChI=1S/C23H44N2O5S.C17H32N2O7S2.C11H20N2O4S/c1-22(2)23(26)30-20-12-10-8-6-4-5-7-9-11-14-24-15-18-25(3,19-16-24)17-13-21-31(27,28)29;1-16(2)17(20)26-15-19(8-6-14-28(23,24)25)11-9-18(3,10-12-19)7-5-13-27(4,21)22;1-3-11(14)12-5-8-13(2,9-6-12)7-4-10-18(15,16)17/h1,4-21H2,2-3H3;1,4-15H2,2-3H3;3H,1,4-10H2,2H3
InChIKeyCZEFNYGMVOGBGW-UHFFFAOYSA-N
MW1177.62 g/mol
LogP2.22
Rot. Bonds33

About 3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate

3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate (PubChem CID 167555698) has the molecular formula C51H96N6O16S4 and a molecular weight of 1177.62 g/mol. Its IUPAC name is 3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate
PubChem CID167555698
Molecular FormulaC51H96N6O16S4
Molecular Weight1177.62 g/mol
Exact Mass1176.58
IUPAC Name3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate
SMILESC=C(C)C(=O)OCCCCCCCCCCCN1CC[N+](C)(CCCS(=O)(=O)[O-])CC1.C=C(C)C(=O)OC[N+]1(CCCS(=O)(=O)[O-])CC[N+](C)(CCCS(=C)(=O)[O-])CC1.C=CC(=O)N1CC[N+](C)(CCCS(=O)(=O)[O-])CC1
InChIInChI=1S/C23H44N2O5S.C17H32N2O7S2.C11H20N2O4S/c1-22(2)23(26)30-20-12-10-8-6-4-5-7-9-11-14-24-15-18-25(3,19-16-24)17-13-21-31(27,28)29;1-16(2)17(20)26-15-19(8-6-14-28(23,24)25)11-9-18(3,10-12-19)7-5-13-27(4,21)22;1-3-11(14)12-5-8-13(2,9-6-12)7-4-10-18(15,16)17/h1,4-21H2,2-3H3;1,4-15H2,2-3H3;3H,1,4-10H2,2H3
InChIKeyCZEFNYGMVOGBGW-UHFFFAOYSA-N
XLogP2.22
TPSA287.88 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.62
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate with MolForge

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Related Compounds

3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid
CID 89082120
3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate
CID 162474743
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide
CID 18793251
3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride
CID 18793287
3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 126739957
2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid
CID 167377562
2-(4-prop-2-enoylpiperazin-1-yl)ethyl acetate
CID 159707126
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
4-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride
CID 18793267

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate (CID 167555698) is 3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate is C=C(C)C(=O)OCCCCCCCCCCCN1CC[N+](C)(CCCS(=O)(=O)[O-])CC1.C=C(C)C(=O)OC[N+]1(CCCS(=O)(=O)[O-])CC[N+](C)(CCCS(=C)(=O)[O-])CC1.C=CC(=O)N1CC[N+](C)(CCCS(=O)(=O)[O-])CC1.
What is the InChIKey of 3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is CZEFNYGMVOGBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O5S.C17H32N2O7S2.C11H20N2O4S/c1-22(2)23(26)30-20-12-10-8-6-4-5-7-9-11-14-24-15-18-25(3,19-16-24)17-13-21-31(27,28)29;1-16(2)17(20)26-15-19(8-6-14-28(23,24)25)11-9-18(3,10-12-19)7-5-13-27(4,21)22;1-3-11(14)12-5-8-13(2,9-6-12)7-4-10-18(15,16)17/h1,4-21H2,2-3H3;1,4-15H2,2-3H3;3H,1,4-10H2,2H3.
What are the key properties of 3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate?
3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 1177.62 g/mol, XLogP of 2.22, 33 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 167555698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).