sodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate

C12H28N3NaO3S — CID 134996964

IUPACsodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate
SMILESCN(C)CCCN(CCCN(C)C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H29N3O3S.Na/c1-13(2)7-5-9-15(10-6-8-14(3)4)11-12-19(16,17)18;/h5-12H2,1-4H3,(H,16,17,18);/q;+1/p-1
InChIKeyMULVFMGRRYULIU-UHFFFAOYSA-M
MW317.43 g/mol
LogP-3.26
Rot. Bonds11

About sodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate

sodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate (PubChem CID 134996964) has the molecular formula C12H28N3NaO3S and a molecular weight of 317.43 g/mol. Its IUPAC name is sodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate
PubChem CID134996964
Molecular FormulaC12H28N3NaO3S
Molecular Weight317.43 g/mol
Exact Mass317.17
IUPAC Namesodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate
SMILESCN(C)CCCN(CCCN(C)C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H29N3O3S.Na/c1-13(2)7-5-9-15(10-6-8-14(3)4)11-12-19(16,17)18;/h5-12H2,1-4H3,(H,16,17,18);/q;+1/p-1
InChIKeyMULVFMGRRYULIU-UHFFFAOYSA-M
XLogP-3.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 5-3.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 sodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate (CID 134996964) is sodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate is CN(C)CCCN(CCCN(C)C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate?
The InChIKey is MULVFMGRRYULIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H29N3O3S.Na/c1-13(2)7-5-9-15(10-6-8-14(3)4)11-12-19(16,17)18;/h5-12H2,1-4H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate?
sodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate has a molecular weight of 317.43 g/mol, XLogP of -3.26, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[bis[3-(dimethylamino)propyl]amino]ethanesulfonate is sourced from PubChem (CID 134996964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).