3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid

C34H72N2O9S — CID 166750505

IUPAC3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid
SMILESCCCCC(CC)COCC(O)CN(CCCCCCNCC(O)COCCCS(=O)(=O)O)CC(O)COCC(CC)CCCC
InChIInChI=1S/C34H72N2O9S/c1-5-9-16-30(7-3)25-44-28-33(38)23-36(24-34(39)29-45-26-31(8-4)17-10-6-2)19-14-12-11-13-18-35-22-32(37)27-43-20-15-21-46(40,41)42/h30-35,37-39H,5-29H2,1-4H3,(H,40,41,42)
InChIKeyIMUCOVILXSFGBD-UHFFFAOYSA-N
MW685.02 g/mol
LogP4.28
Rot. Bonds35

About 3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid

3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid (PubChem CID 166750505) has the molecular formula C34H72N2O9S and a molecular weight of 685.02 g/mol. Its IUPAC name is 3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid
PubChem CID166750505
Molecular FormulaC34H72N2O9S
Molecular Weight685.02 g/mol
Exact Mass684.50
IUPAC Name3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid
SMILESCCCCC(CC)COCC(O)CN(CCCCCCNCC(O)COCCCS(=O)(=O)O)CC(O)COCC(CC)CCCC
InChIInChI=1S/C34H72N2O9S/c1-5-9-16-30(7-3)25-44-28-33(38)23-36(24-34(39)29-45-26-31(8-4)17-10-6-2)19-14-12-11-13-18-35-22-32(37)27-43-20-15-21-46(40,41)42/h30-35,37-39H,5-29H2,1-4H3,(H,40,41,42)
InChIKeyIMUCOVILXSFGBD-UHFFFAOYSA-N
XLogP4.28
TPSA158.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.02
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[6-aminohexyl-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol;1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol;1-[6-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]hexylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol;10-[[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]-1-(3-trimethoxysilylpropoxy)decan-2-ol
CID 157436626
1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol
CID 147186478
3-[3-[6-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propyl-trihydroxysilanuide
CID 163788234
1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
CID 58412184
1-[2-(diethylamino)ethylamino]-3-(2-ethylhexoxy)propan-2-ol
CID 60633202
1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol
CID 88535976
1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
CID 88535995
4-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]butanamide
CID 60909126
1-(2-ethylhexoxy)-3-[2-(2-methylprop-2-enoxy)ethylamino]propan-2-ol
CID 114467652
2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethyl carbamate
CID 83209198
1-[2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
CID 58412177
1-(2-ethylhexoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211866

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid (CID 166750505) is 3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid is CCCCC(CC)COCC(O)CN(CCCCCCNCC(O)COCCCS(=O)(=O)O)CC(O)COCC(CC)CCCC.
What is the InChIKey of 3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid?
The InChIKey is IMUCOVILXSFGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H72N2O9S/c1-5-9-16-30(7-3)25-44-28-33(38)23-36(24-34(39)29-45-26-31(8-4)17-10-6-2)19-14-12-11-13-18-35-22-32(37)27-43-20-15-21-46(40,41)42/h30-35,37-39H,5-29H2,1-4H3,(H,40,41,42).
What are the key properties of 3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid?
3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid has a molecular weight of 685.02 g/mol, XLogP of 4.28, 35 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid is sourced from PubChem (CID 166750505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).