disodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate

C18H37NNa2O8S2 — CID 71586802

IUPACdisodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCN(CC(O)CS(=O)(=O)[O-])CC(O)CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C18H39NO8S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-17(20)15-28(22,23)24)14-18(21)16-29(25,26)27;;/h17-18,20-21H,2-16H2,1H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChIKeyJNDQSKVFUPTSPG-UHFFFAOYSA-L
MW505.61 g/mol
LogP-4.97
Rot. Bonds19

About disodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate

disodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate (PubChem CID 71586802) has the molecular formula C18H37NNa2O8S2 and a molecular weight of 505.61 g/mol. Its IUPAC name is disodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namedisodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate
PubChem CID71586802
Molecular FormulaC18H37NNa2O8S2
Molecular Weight505.61 g/mol
Exact Mass505.18
IUPAC Namedisodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCN(CC(O)CS(=O)(=O)[O-])CC(O)CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C18H39NO8S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-17(20)15-28(22,23)24)14-18(21)16-29(25,26)27;;/h17-18,20-21H,2-16H2,1H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChIKeyJNDQSKVFUPTSPG-UHFFFAOYSA-L
XLogP-4.97
TPSA158.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 5-4.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Lauryl Hydroxysultaine
CID 114474
Dodecyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
CID 114475
3-[Diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 163657149
Hexadecyl(2-hydroxy-3-sulphonatopropyl)dimethylammonium
CID 110994
3-(Decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate
CID 3045257
3-[Dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 19025204
Didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium
CID 123690233
Bis(2-hydroxyethyl)(3-sulphonatopropyl)tetradecylammonium
CID 21149732
3-[Dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 71586803
Disodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate
CID 170847644
Disodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate
CID 170847648
Hexadecyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
CID 110995

Frequently Asked Questions

What is the IUPAC name of disodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate?
The IUPAC name of disodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate (CID 71586802) is disodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for disodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for disodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate is CCCCCCCCCCCCN(CC(O)CS(=O)(=O)[O-])CC(O)CS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate?
The InChIKey is JNDQSKVFUPTSPG-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H39NO8S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-17(20)15-28(22,23)24)14-18(21)16-29(25,26)27;;/h17-18,20-21H,2-16H2,1H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2.
What are the key properties of disodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate?
disodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate has a molecular weight of 505.61 g/mol, XLogP of -4.97, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[dodecyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 71586802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).