disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid

C27H55NNa2O7S — CID 158787847

IUPACdisodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CNCCS(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C12H24O2.C3H9NO3S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4-2-3-8(5,6)7;;/h2*2-11H2,1H3,(H,13,14);4H,2-3H2,1H3,(H,5,6,7);;/q;;;2*+1/p-2
InChIKeyUWQFRABBTWXNRA-UHFFFAOYSA-L
MW583.78 g/mol
LogP-1.58
Rot. Bonds23

About disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid

disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid (PubChem CID 158787847) has the molecular formula C27H55NNa2O7S and a molecular weight of 583.78 g/mol. Its IUPAC name is disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid.

Molecular Properties

Compound Namedisodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid
PubChem CID158787847
Molecular FormulaC27H55NNa2O7S
Molecular Weight583.78 g/mol
Exact Mass583.35
IUPAC Namedisodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CNCCS(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C12H24O2.C3H9NO3S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4-2-3-8(5,6)7;;/h2*2-11H2,1H3,(H,13,14);4H,2-3H2,1H3,(H,5,6,7);;/q;;;2*+1/p-2
InChIKeyUWQFRABBTWXNRA-UHFFFAOYSA-L
XLogP-1.58
TPSA146.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.78
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

disodium;butanedioate;hexane-1-sulfonic acid
CID 174262776
lithium;sodium;bis(octadecanoate)
CID 159275770
potassium;2-aminoethanesulfonic acid;dodecanoate
CID 87320369
sodium heptadecanoate
CID 23663632
silver octanoate
CID 15250566
tetrakis(decanoate);osmium(4+)
CID 162078983
sodium pentadecanoate
CID 23663638
lithium octatriacontanoate
CID 139791501
lithium nonapentacontanoate
CID 139791529
sodium hentriacontanoate
CID 139987799
tetrasilver;tetrakis(decanoate)
CID 173175314
2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid
CID 134518287

Frequently Asked Questions

What is the IUPAC name of disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid?
The IUPAC name of disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid (CID 158787847) is disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid.
What is the SMILES notation for disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid?
The canonical SMILES for disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid is CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CNCCS(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid?
The InChIKey is UWQFRABBTWXNRA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H24O2.C3H9NO3S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4-2-3-8(5,6)7;;/h2*2-11H2,1H3,(H,13,14);4H,2-3H2,1H3,(H,5,6,7);;/q;;;2*+1/p-2.
What are the key properties of disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid?
disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid has a molecular weight of 583.78 g/mol, XLogP of -1.58, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid is sourced from PubChem (CID 158787847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).