tetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate

C16H24K4N2O9S3 — CID 153319094

IUPACtetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate
SMILES[CH2-]CN(CCS(=O)(=O)[O-])Cc1ccccc1CN(CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].[K+].[K+].[K+].[K+]
InChIInChI=1S/C16H27N2O9S3.4K/c1-2-17(7-10-28(19,20)21)13-15-5-3-4-6-16(15)14-18(8-11-29(22,23)24)9-12-30(25,26)27;;;;/h3-6H,1-2,7-14H2,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;;/q-1;4*+1/p-3
InChIKeyLHCNUAXJOADXEA-UHFFFAOYSA-K
MW640.97 g/mol
LogP-13.22
Rot. Bonds14

About tetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate

tetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate (PubChem CID 153319094) has the molecular formula C16H24K4N2O9S3 and a molecular weight of 640.97 g/mol. Its IUPAC name is tetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate.

Molecular Properties

Compound Nametetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate
PubChem CID153319094
Molecular FormulaC16H24K4N2O9S3
Molecular Weight640.97 g/mol
Exact Mass639.92
IUPAC Nametetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate
SMILES[CH2-]CN(CCS(=O)(=O)[O-])Cc1ccccc1CN(CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].[K+].[K+].[K+].[K+]
InChIInChI=1S/C16H27N2O9S3.4K/c1-2-17(7-10-28(19,20)21)13-15-5-3-4-6-16(15)14-18(8-11-29(22,23)24)9-12-30(25,26)27;;;;/h3-6H,1-2,7-14H2,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;;/q-1;4*+1/p-3
InChIKeyLHCNUAXJOADXEA-UHFFFAOYSA-K
XLogP-13.22
TPSA178.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.97
LogP ≤ 5-13.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate?
The IUPAC name of tetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate (CID 153319094) is tetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate.
What is the SMILES notation for tetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate?
The canonical SMILES for tetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate is [CH2-]CN(CCS(=O)(=O)[O-])Cc1ccccc1CN(CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].[K+].[K+].[K+].[K+].
What is the InChIKey of tetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate?
The InChIKey is LHCNUAXJOADXEA-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H27N2O9S3.4K/c1-2-17(7-10-28(19,20)21)13-15-5-3-4-6-16(15)14-18(8-11-29(22,23)24)9-12-30(25,26)27;;;;/h3-6H,1-2,7-14H2,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;;/q-1;4*+1/p-3.
What are the key properties of tetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate?
tetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate has a molecular weight of 640.97 g/mol, XLogP of -13.22, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate is sourced from PubChem (CID 153319094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).