sodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate

C14H30NNaO5S — CID 58122636

IUPACsodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate
SMILESCCCCC(CO)N(CCS(=O)(=O)[O-])C(CO)CCCC.[Na+]
InChIInChI=1S/C14H31NO5S.Na/c1-3-5-7-13(11-16)15(9-10-21(18,19)20)14(12-17)8-6-4-2;/h13-14,16-17H,3-12H2,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyBQVXELZHGNBMQI-UHFFFAOYSA-M
MW347.45 g/mol
LogP-2.06
Rot. Bonds13

About sodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate

sodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate (PubChem CID 58122636) has the molecular formula C14H30NNaO5S and a molecular weight of 347.45 g/mol. Its IUPAC name is sodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate
PubChem CID58122636
Molecular FormulaC14H30NNaO5S
Molecular Weight347.45 g/mol
Exact Mass347.17
IUPAC Namesodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate
SMILESCCCCC(CO)N(CCS(=O)(=O)[O-])C(CO)CCCC.[Na+]
InChIInChI=1S/C14H31NO5S.Na/c1-3-5-7-13(11-16)15(9-10-21(18,19)20)14(12-17)8-6-4-2;/h13-14,16-17H,3-12H2,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyBQVXELZHGNBMQI-UHFFFAOYSA-M
XLogP-2.06
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 5-2.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1-Hydroxyhexan-2-ylamino)propane-1-sulfonic acid
CID 11207180
Hexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium
CID 18689241
Sodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate
CID 23684839
(1-Ethylsulfonylpiperidin-2-yl)methanol
CID 43574451
Potassium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate
CID 58122631
2-[Bis(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid
CID 58122632
Lithium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate
CID 58122641
Lithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate
CID 58502704
2-[Hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid
CID 58502705
hydroxy-[(2R)-1-methylpiperidin-2-yl]methanesulfonic acid;tungsten
CID 59075947
hydroxy-[(2S)-1-methylpiperidin-2-yl]methanesulfonic acid;tungsten
CID 59075951
2-[Bis(1-hydroxybutan-2-yl)amino]ethanesulfonic acid
CID 59343903

Frequently Asked Questions

What is the IUPAC name of sodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate (CID 58122636) is sodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate is CCCCC(CO)N(CCS(=O)(=O)[O-])C(CO)CCCC.[Na+].
What is the InChIKey of sodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate?
The InChIKey is BQVXELZHGNBMQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H31NO5S.Na/c1-3-5-7-13(11-16)15(9-10-21(18,19)20)14(12-17)8-6-4-2;/h13-14,16-17H,3-12H2,1-2H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate?
sodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate has a molecular weight of 347.45 g/mol, XLogP of -2.06, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[bis(1-hydroxyhexan-2-yl)amino]ethanesulfonate is sourced from PubChem (CID 58122636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).