4-(3-ethoxypropylamino)butyl hydrogen sulfate

C9H21NO5S — CID 153323851

IUPAC4-(3-ethoxypropylamino)butyl hydrogen sulfate
SMILESCCOCCCNCCCCOS(=O)(=O)O
InChIInChI=1S/C9H21NO5S/c1-2-14-8-5-7-10-6-3-4-9-15-16(11,12)13/h10H,2-9H2,1H3,(H,11,12,13)
InChIKeyYHTZVNVHKDBUKB-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.60
Rot. Bonds11

About 4-(3-ethoxypropylamino)butyl hydrogen sulfate

4-(3-ethoxypropylamino)butyl hydrogen sulfate (PubChem CID 153323851) has the molecular formula C9H21NO5S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-(3-ethoxypropylamino)butyl hydrogen sulfate.

Molecular Properties

Compound Name4-(3-ethoxypropylamino)butyl hydrogen sulfate
PubChem CID153323851
Molecular FormulaC9H21NO5S
Molecular Weight255.34 g/mol
Exact Mass255.11
IUPAC Name4-(3-ethoxypropylamino)butyl hydrogen sulfate
SMILESCCOCCCNCCCCOS(=O)(=O)O
InChIInChI=1S/C9H21NO5S/c1-2-14-8-5-7-10-6-3-4-9-15-16(11,12)13/h10H,2-9H2,1H3,(H,11,12,13)
InChIKeyYHTZVNVHKDBUKB-UHFFFAOYSA-N
XLogP0.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(propylamino)propyl hydrogen sulfate
CID 153323857
bis[3-(3-ethoxypropylamino)propyl] sulfate
CID 155409951
3-(3-methoxypropylamino)propyl hydrogen sulfate
CID 153323846
6-(3-ethoxypropylamino)hexane-1-sulfonic acid
CID 151406312
4-ethoxy-N-(2-ethoxyethyl)butan-1-amine
CID 62565193
butyl hydrogen sulfate;ethoxyethane
CID 89261917
7-ethoxy-N-propylheptan-1-amine
CID 163393813
4-ethoxy-N-[2-(2-ethoxyethoxy)ethyl]butan-1-amine
CID 62565012
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743
dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane
CID 88692322
sodium;azane;dodecyl hydrogen sulfate;ethoxyethane;hydride
CID 173357441
2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate
CID 88680588

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropylamino)butyl hydrogen sulfate?
The IUPAC name of 4-(3-ethoxypropylamino)butyl hydrogen sulfate (CID 153323851) is 4-(3-ethoxypropylamino)butyl hydrogen sulfate.
What is the SMILES notation for 4-(3-ethoxypropylamino)butyl hydrogen sulfate?
The canonical SMILES for 4-(3-ethoxypropylamino)butyl hydrogen sulfate is CCOCCCNCCCCOS(=O)(=O)O.
What is the InChIKey of 4-(3-ethoxypropylamino)butyl hydrogen sulfate?
The InChIKey is YHTZVNVHKDBUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO5S/c1-2-14-8-5-7-10-6-3-4-9-15-16(11,12)13/h10H,2-9H2,1H3,(H,11,12,13).
What are the key properties of 4-(3-ethoxypropylamino)butyl hydrogen sulfate?
4-(3-ethoxypropylamino)butyl hydrogen sulfate has a molecular weight of 255.34 g/mol, XLogP of 0.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropylamino)butyl hydrogen sulfate is sourced from PubChem (CID 153323851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).