2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid

C14H31NO4S — CID 58502705

IUPAC2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid
SMILESCCCCC(C)N(CCS(=O)(=O)O)C(CO)CCCC
InChIInChI=1S/C14H31NO4S/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)
InChIKeyAJGCICVMGYKRKL-UHFFFAOYSA-N
MW309.47 g/mol
LogP2.31
Rot. Bonds12

About 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid

2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid (PubChem CID 58502705) has the molecular formula C14H31NO4S and a molecular weight of 309.47 g/mol. Its IUPAC name is 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid
PubChem CID58502705
Molecular FormulaC14H31NO4S
Molecular Weight309.47 g/mol
Exact Mass309.20
IUPAC Name2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid
SMILESCCCCC(C)N(CCS(=O)(=O)O)C(CO)CCCC
InChIInChI=1S/C14H31NO4S/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)
InChIKeyAJGCICVMGYKRKL-UHFFFAOYSA-N
XLogP2.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid?
The IUPAC name of 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid (CID 58502705) is 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid is CCCCC(C)N(CCS(=O)(=O)O)C(CO)CCCC.
What is the InChIKey of 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid?
The InChIKey is AJGCICVMGYKRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO4S/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).
What are the key properties of 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid?
2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid has a molecular weight of 309.47 g/mol, XLogP of 2.31, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid is sourced from PubChem (CID 58502705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).