lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate

C18H30LiNO4S — CID 58502699

IUPAClithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate
SMILESCCCCC(C)N(c1cccc(S(=O)(=O)[O-])c1)C(CO)CCCC.[Li+]
InChIInChI=1S/C18H31NO4S.Li/c1-4-6-9-15(3)19(17(14-20)10-7-5-2)16-11-8-12-18(13-16)24(21,22)23;/h8,11-13,15,17,20H,4-7,9-10,14H2,1-3H3,(H,21,22,23);/q;+1/p-1
InChIKeyIZICESPCJJVGSN-UHFFFAOYSA-M
MW363.45 g/mol
LogP0.53
Rot. Bonds11

About lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate

lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate (PubChem CID 58502699) has the molecular formula C18H30LiNO4S and a molecular weight of 363.45 g/mol. Its IUPAC name is lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate.

Molecular Properties

Compound Namelithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate
PubChem CID58502699
Molecular FormulaC18H30LiNO4S
Molecular Weight363.45 g/mol
Exact Mass363.21
IUPAC Namelithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate
SMILESCCCCC(C)N(c1cccc(S(=O)(=O)[O-])c1)C(CO)CCCC.[Li+]
InChIInChI=1S/C18H31NO4S.Li/c1-4-6-9-15(3)19(17(14-20)10-7-5-2)16-11-8-12-18(13-16)24(21,22)23;/h8,11-13,15,17,20H,4-7,9-10,14H2,1-3H3,(H,21,22,23);/q;+1/p-1
InChIKeyIZICESPCJJVGSN-UHFFFAOYSA-M
XLogP0.53
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate
CID 58502691
calcium bis(3-(diethylamino)benzenesulfonate)
CID 102504056
potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate
CID 59343946
magnesium bis(3-hentriacontylbenzenesulfonate)
CID 101306401
potassium 3-hexadecylbenzenesulfonate
CID 23666632
sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
calcium bis(3-hexacosylbenzenesulfonate)
CID 101306313
potassium 3-hentetracontylbenzenesulfonate
CID 101306573
sodium 3-octatetracontylbenzenesulfonate
CID 101306953
3-hydroxybenzenesulfonate;trioctadecylazanium
CID 139841097
sodium;benzenesulfonate;dodecane
CID 23720024
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490

Frequently Asked Questions

What is the IUPAC name of lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate?
The IUPAC name of lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate (CID 58502699) is lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate.
What is the SMILES notation for lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate?
The canonical SMILES for lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate is CCCCC(C)N(c1cccc(S(=O)(=O)[O-])c1)C(CO)CCCC.[Li+].
What is the InChIKey of lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate?
The InChIKey is IZICESPCJJVGSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H31NO4S.Li/c1-4-6-9-15(3)19(17(14-20)10-7-5-2)16-11-8-12-18(13-16)24(21,22)23;/h8,11-13,15,17,20H,4-7,9-10,14H2,1-3H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate?
lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate has a molecular weight of 363.45 g/mol, XLogP of 0.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate is sourced from PubChem (CID 58502699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).