bis[3-(3-ethoxypropylamino)propyl] sulfate

C16H36N2O6S — CID 155409951

IUPACbis[3-(3-ethoxypropylamino)propyl] sulfate
SMILESCCOCCCNCCCOS(=O)(=O)OCCCNCCCOCC
InChIInChI=1S/C16H36N2O6S/c1-3-21-13-5-9-17-11-7-15-23-25(19,20)24-16-8-12-18-10-6-14-22-4-2/h17-18H,3-16H2,1-2H3
InChIKeyYJGLENNDZSLKTF-UHFFFAOYSA-N
MW384.54 g/mol
LogP1.08
Rot. Bonds20

About bis[3-(3-ethoxypropylamino)propyl] sulfate

bis[3-(3-ethoxypropylamino)propyl] sulfate (PubChem CID 155409951) has the molecular formula C16H36N2O6S and a molecular weight of 384.54 g/mol. Its IUPAC name is bis[3-(3-ethoxypropylamino)propyl] sulfate.

Molecular Properties

Compound Namebis[3-(3-ethoxypropylamino)propyl] sulfate
PubChem CID155409951
Molecular FormulaC16H36N2O6S
Molecular Weight384.54 g/mol
Exact Mass384.23
IUPAC Namebis[3-(3-ethoxypropylamino)propyl] sulfate
SMILESCCOCCCNCCCOS(=O)(=O)OCCCNCCCOCC
InChIInChI=1S/C16H36N2O6S/c1-3-21-13-5-9-17-11-7-15-23-25(19,20)24-16-8-12-18-10-6-14-22-4-2/h17-18H,3-16H2,1-2H3
InChIKeyYJGLENNDZSLKTF-UHFFFAOYSA-N
XLogP1.08
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethoxypropylamino)butyl hydrogen sulfate
CID 153323851
6-(3-ethoxypropylamino)hexane-1-sulfonic acid
CID 151406312
3-ethoxy-N-[2-(2-methoxyethylsulfonyl)ethyl]propan-1-amine
CID 106513266
N'-(3-ethoxypropyl)-N-methylethane-1,2-diamine
CID 62560492
3-ethoxy-N-(3-fluoropropyl)propan-1-amine
CID 81107172
4-ethoxy-N-(2-ethoxyethyl)butan-1-amine
CID 62565193
3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride
CID 5284401
7-ethoxy-N-propylheptan-1-amine
CID 163393813
8-ethoxyoctyl methanesulfonate
CID 139711328
bis[3-(2-butoxyethoxy)propyl] sulfate
CID 139845241
4-ethoxy-N-[2-(2-ethoxyethoxy)ethyl]butan-1-amine
CID 62565012
3-(propylamino)propyl hydrogen sulfate
CID 153323857

Frequently Asked Questions

What is the IUPAC name of bis[3-(3-ethoxypropylamino)propyl] sulfate?
The IUPAC name of bis[3-(3-ethoxypropylamino)propyl] sulfate (CID 155409951) is bis[3-(3-ethoxypropylamino)propyl] sulfate.
What is the SMILES notation for bis[3-(3-ethoxypropylamino)propyl] sulfate?
The canonical SMILES for bis[3-(3-ethoxypropylamino)propyl] sulfate is CCOCCCNCCCOS(=O)(=O)OCCCNCCCOCC.
What is the InChIKey of bis[3-(3-ethoxypropylamino)propyl] sulfate?
The InChIKey is YJGLENNDZSLKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N2O6S/c1-3-21-13-5-9-17-11-7-15-23-25(19,20)24-16-8-12-18-10-6-14-22-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of bis[3-(3-ethoxypropylamino)propyl] sulfate?
bis[3-(3-ethoxypropylamino)propyl] sulfate has a molecular weight of 384.54 g/mol, XLogP of 1.08, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(3-ethoxypropylamino)propyl] sulfate is sourced from PubChem (CID 155409951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).