trisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate

C16H33N4Na3O12S4 — CID 172705017

IUPACtrisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate
SMILESO=S(=O)([O-])CCC1CN(CCS(=O)(=O)O)CCN1.O=S(=O)([O-])CCC1CN(CCS(=O)(=O)[O-])CCN1.[Na+].[Na+].[Na+]
InChIInChI=1S/2C8H18N2O6S2.3Na/c2*11-17(12,13)5-1-8-7-10(3-2-9-8)4-6-18(14,15)16;;;/h2*8-9H,1-7H2,(H,11,12,13)(H,14,15,16);;;/q;;3*+1/p-3
InChIKeyDLURAVBYIWIERB-UHFFFAOYSA-K
MW670.69 g/mol
LogP-13.16
Rot. Bonds12

About trisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate

trisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate (PubChem CID 172705017) has the molecular formula C16H33N4Na3O12S4 and a molecular weight of 670.69 g/mol. Its IUPAC name is trisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate.

Molecular Properties

Compound Nametrisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate
PubChem CID172705017
Molecular FormulaC16H33N4Na3O12S4
Molecular Weight670.69 g/mol
Exact Mass670.07
IUPAC Nametrisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate
SMILESO=S(=O)([O-])CCC1CN(CCS(=O)(=O)O)CCN1.O=S(=O)([O-])CCC1CN(CCS(=O)(=O)[O-])CCN1.[Na+].[Na+].[Na+]
InChIInChI=1S/2C8H18N2O6S2.3Na/c2*11-17(12,13)5-1-8-7-10(3-2-9-8)4-6-18(14,15)16;;;/h2*8-9H,1-7H2,(H,11,12,13)(H,14,15,16);;;/q;;3*+1/p-3
InChIKeyDLURAVBYIWIERB-UHFFFAOYSA-K
XLogP-13.16
TPSA256.51 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.69
LogP ≤ 5-13.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate?
The IUPAC name of trisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate (CID 172705017) is trisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate.
What is the SMILES notation for trisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate?
The canonical SMILES for trisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate is O=S(=O)([O-])CCC1CN(CCS(=O)(=O)O)CCN1.O=S(=O)([O-])CCC1CN(CCS(=O)(=O)[O-])CCN1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate?
The InChIKey is DLURAVBYIWIERB-UHFFFAOYSA-K. The full InChI is InChI=1S/2C8H18N2O6S2.3Na/c2*11-17(12,13)5-1-8-7-10(3-2-9-8)4-6-18(14,15)16;;;/h2*8-9H,1-7H2,(H,11,12,13)(H,14,15,16);;;/q;;3*+1/p-3.
What are the key properties of trisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate?
trisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate has a molecular weight of 670.69 g/mol, XLogP of -13.16, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate is sourced from PubChem (CID 172705017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).