sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate

C19H38NNaO7S — CID 165390323

IUPACsodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate
SMILESCCCCCCCCCCCC(=O)NCCCOCCOCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H39NO7S.Na/c1-2-3-4-5-6-7-8-9-10-12-19(21)20-13-11-14-25-15-16-26-17-18-27-28(22,23)24;/h2-18H2,1H3,(H,20,21)(H,22,23,24);/q;+1/p-1
InChIKeyNTIPDQFWIGLIKH-UHFFFAOYSA-M
MW447.57 g/mol
LogP-0.07
Rot. Bonds21

About sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate

sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate (PubChem CID 165390323) has the molecular formula C19H38NNaO7S and a molecular weight of 447.57 g/mol. Its IUPAC name is sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate.

Molecular Properties

Compound Namesodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate
PubChem CID165390323
Molecular FormulaC19H38NNaO7S
Molecular Weight447.57 g/mol
Exact Mass447.23
IUPAC Namesodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate
SMILESCCCCCCCCCCCC(=O)NCCCOCCOCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H39NO7S.Na/c1-2-3-4-5-6-7-8-9-10-12-19(21)20-13-11-14-25-15-16-26-17-18-27-28(22,23)24;/h2-18H2,1H3,(H,20,21)(H,22,23,24);/q;+1/p-1
InChIKeyNTIPDQFWIGLIKH-UHFFFAOYSA-M
XLogP-0.07
TPSA113.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 5-0.07
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-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 175691415
2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 165390328
2-tridecoxyethyl sulfate
CID 123176891
2-octoxyethyl sulfate
CID 59378503
2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 171151962
sodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate
CID 165390325
N-[3-(2-aminoethoxy)propyl]dodecanamide
CID 106307810
sodium 2-(18-oxoicosanoylamino)ethyl sulfate
CID 175694869
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303
sodium 4-decoxybutyl sulfate
CID 23689434
sodium 2-(octadecanoylamino)ethanesulfonate
CID 23664344
N-(3-butoxypropyl)-5-hydroxypentanamide
CID 115886729

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate?
The IUPAC name of sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate (CID 165390323) is sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate.
What is the SMILES notation for sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate?
The canonical SMILES for sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate is CCCCCCCCCCCC(=O)NCCCOCCOCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate?
The InChIKey is NTIPDQFWIGLIKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H39NO7S.Na/c1-2-3-4-5-6-7-8-9-10-12-19(21)20-13-11-14-25-15-16-26-17-18-27-28(22,23)24;/h2-18H2,1H3,(H,20,21)(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate?
sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate has a molecular weight of 447.57 g/mol, XLogP of -0.07, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate is sourced from PubChem (CID 165390323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).