sodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate

C20H40NNaO7S — CID 165390325

IUPACsodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate
SMILESCCCCCCCCCCCC(=O)NC(CC)COCCOCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H41NO7S.Na/c1-3-5-6-7-8-9-10-11-12-13-20(22)21-19(4-2)18-27-15-14-26-16-17-28-29(23,24)25;/h19H,3-18H2,1-2H3,(H,21,22)(H,23,24,25);/q;+1/p-1
InChIKeyLPGCSLPRALCOJR-UHFFFAOYSA-M
MW461.60 g/mol
LogP0.32
Rot. Bonds21

About sodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate

sodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate (PubChem CID 165390325) has the molecular formula C20H40NNaO7S and a molecular weight of 461.60 g/mol. Its IUPAC name is sodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate.

Molecular Properties

Compound Namesodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate
PubChem CID165390325
Molecular FormulaC20H40NNaO7S
Molecular Weight461.60 g/mol
Exact Mass461.24
IUPAC Namesodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate
SMILESCCCCCCCCCCCC(=O)NC(CC)COCCOCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H41NO7S.Na/c1-3-5-6-7-8-9-10-11-12-13-20(22)21-19(4-2)18-27-15-14-26-16-17-28-29(23,24)25;/h19H,3-18H2,1-2H3,(H,21,22)(H,23,24,25);/q;+1/p-1
InChIKeyLPGCSLPRALCOJR-UHFFFAOYSA-M
XLogP0.32
TPSA113.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 50.32
H-Bond Donors ≤ 51
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate
CID 165390323
N-pentan-3-yldocosanamide
CID 123339332
sodium 2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 175691415
2-tridecoxyethyl sulfate
CID 123176891
2-octoxyethyl sulfate
CID 59378503
2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 171151962
sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate
CID 139808991
sodium 2-[2-[1-[1-[1-[1-[1-[1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate
CID 132838718
sodium 2-[2-[1-[1-[1-[1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate
CID 175684704
sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate
CID 102426084
sodium 2-(2-tridecan-2-yloxyethoxy)ethyl sulfate
CID 118608280
N-(1,4-diethoxybutan-2-yl)heptanamide
CID 166684479

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate?
The IUPAC name of sodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate (CID 165390325) is sodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate.
What is the SMILES notation for sodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate?
The canonical SMILES for sodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate is CCCCCCCCCCCC(=O)NC(CC)COCCOCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate?
The InChIKey is LPGCSLPRALCOJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H41NO7S.Na/c1-3-5-6-7-8-9-10-11-12-13-20(22)21-19(4-2)18-27-15-14-26-16-17-28-29(23,24)25;/h19H,3-18H2,1-2H3,(H,21,22)(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate?
sodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate has a molecular weight of 461.60 g/mol, XLogP of 0.32, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate is sourced from PubChem (CID 165390325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).