lithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate

C14H30LiNO4S — CID 58502704

IUPAClithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate
SMILESCCCCC(C)N(CCS(=O)(=O)[O-])C(CO)CCCC.[Li+]
InChIInChI=1S/C14H31NO4S.Li/c1-4-6-8-13(3)15(10-11-20(17,18)19)14(12-16)9-7-5-2;/h13-14,16H,4-12H2,1-3H3,(H,17,18,19);/q;+1/p-1
InChIKeyBHUXVVLFTLVGQC-UHFFFAOYSA-M
MW315.41 g/mol
LogP-1.03
Rot. Bonds12

About lithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate

lithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate (PubChem CID 58502704) has the molecular formula C14H30LiNO4S and a molecular weight of 315.41 g/mol. Its IUPAC name is lithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate.

Molecular Properties

Compound Namelithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate
PubChem CID58502704
Molecular FormulaC14H30LiNO4S
Molecular Weight315.41 g/mol
Exact Mass315.21
IUPAC Namelithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate
SMILESCCCCC(C)N(CCS(=O)(=O)[O-])C(CO)CCCC.[Li+]
InChIInChI=1S/C14H31NO4S.Li/c1-4-6-8-13(3)15(10-11-20(17,18)19)14(12-16)9-7-5-2;/h13-14,16H,4-12H2,1-3H3,(H,17,18,19);/q;+1/p-1
InChIKeyBHUXVVLFTLVGQC-UHFFFAOYSA-M
XLogP-1.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 lithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate?
The IUPAC name of lithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate (CID 58502704) is lithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate.
What is the SMILES notation for lithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate?
The canonical SMILES for lithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate is CCCCC(C)N(CCS(=O)(=O)[O-])C(CO)CCCC.[Li+].
What is the InChIKey of lithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate?
The InChIKey is BHUXVVLFTLVGQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H31NO4S.Li/c1-4-6-8-13(3)15(10-11-20(17,18)19)14(12-16)9-7-5-2;/h13-14,16H,4-12H2,1-3H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of lithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate?
lithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate has a molecular weight of 315.41 g/mol, XLogP of -1.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonate is sourced from PubChem (CID 58502704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).