3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid

C16H32N2O8S2+2 — CID 89082120

IUPAC3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid
SMILESC=C(C)C(=O)OC[N+]1(CCCS(=O)(=O)O)CC[N+](C)(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C16H30N2O8S2/c1-15(2)16(19)26-14-18(7-5-13-28(23,24)25)10-8-17(3,9-11-18)6-4-12-27(20,21)22/h1,4-14H2,2-3H3/p+2
InChIKeyNFLMQXWTSXZDGW-UHFFFAOYSA-P
MW444.57 g/mol
LogP-0.10
Rot. Bonds11

About 3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid

3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid (PubChem CID 89082120) has the molecular formula C16H32N2O8S2+2 and a molecular weight of 444.57 g/mol. Its IUPAC name is 3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid
PubChem CID89082120
Molecular FormulaC16H32N2O8S2+2
Molecular Weight444.57 g/mol
Exact Mass444.16
IUPAC Name3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid
SMILESC=C(C)C(=O)OC[N+]1(CCCS(=O)(=O)O)CC[N+](C)(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C16H30N2O8S2/c1-15(2)16(19)26-14-18(7-5-13-28(23,24)25)10-8-17(3,9-11-18)6-4-12-27(20,21)22/h1,4-14H2,2-3H3/p+2
InChIKeyNFLMQXWTSXZDGW-UHFFFAOYSA-P
XLogP-0.10
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

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
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid
CID 122611431
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid
CID 123500792
3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid
CID 171465514
3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid
CID 89470521
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethanesulfonic acid
CID 122611081
dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
CID 134346440
3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate
CID 162474743
azane;2-hydroxyethyl 2-methylprop-2-enoate;propane-1-sulfonic acid
CID 174612493
3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid
CID 87146950

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid (CID 89082120) is 3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid is C=C(C)C(=O)OC[N+]1(CCCS(=O)(=O)O)CC[N+](C)(CCCS(=O)(=O)O)CC1.
What is the InChIKey of 3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid?
The InChIKey is NFLMQXWTSXZDGW-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H30N2O8S2/c1-15(2)16(19)26-14-18(7-5-13-28(23,24)25)10-8-17(3,9-11-18)6-4-12-27(20,21)22/h1,4-14H2,2-3H3/p+2.
What are the key properties of 3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid?
3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid has a molecular weight of 444.57 g/mol, XLogP of -0.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 89082120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).