sodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate

C11H17N2NaO4S — CID 24837909

IUPACsodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate
SMILESCCCCOc1cccc(NC(C)S(=O)(=O)[O-])n1.[Na+]
InChIInChI=1S/C11H18N2O4S.Na/c1-3-4-8-17-11-7-5-6-10(13-11)12-9(2)18(14,15)16;/h5-7,9H,3-4,8H2,1-2H3,(H,12,13)(H,14,15,16);/q;+1/p-1
InChIKeyONYDUMYBVDPNNM-UHFFFAOYSA-M
MW296.32 g/mol
LogP-1.43
Rot. Bonds7

About sodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate

sodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate (PubChem CID 24837909) has the molecular formula C11H17N2NaO4S and a molecular weight of 296.32 g/mol. Its IUPAC name is sodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate
PubChem CID24837909
Molecular FormulaC11H17N2NaO4S
Molecular Weight296.32 g/mol
Exact Mass296.08
IUPAC Namesodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate
SMILESCCCCOc1cccc(NC(C)S(=O)(=O)[O-])n1.[Na+]
InChIInChI=1S/C11H18N2O4S.Na/c1-3-4-8-17-11-7-5-6-10(13-11)12-9(2)18(14,15)16;/h5-7,9H,3-4,8H2,1-2H3,(H,12,13)(H,14,15,16);/q;+1/p-1
InChIKeyONYDUMYBVDPNNM-UHFFFAOYSA-M
XLogP-1.43
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate?
The IUPAC name of sodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate (CID 24837909) is sodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate?
The canonical SMILES for sodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate is CCCCOc1cccc(NC(C)S(=O)(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate?
The InChIKey is ONYDUMYBVDPNNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O4S.Na/c1-3-4-8-17-11-7-5-6-10(13-11)12-9(2)18(14,15)16;/h5-7,9H,3-4,8H2,1-2H3,(H,12,13)(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate?
sodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate has a molecular weight of 296.32 g/mol, XLogP of -1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonate is sourced from PubChem (CID 24837909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).