3-(3-methoxypropylamino)propyl hydrogen sulfate

C7H17NO5S — CID 153323846

IUPAC3-(3-methoxypropylamino)propyl hydrogen sulfate
SMILESCOCCCNCCCOS(=O)(=O)O
InChIInChI=1S/C7H17NO5S/c1-12-6-2-4-8-5-3-7-13-14(9,10)11/h8H,2-7H2,1H3,(H,9,10,11)
InChIKeyNVLKUSWQWSUALH-UHFFFAOYSA-N
MW227.28 g/mol
LogP-0.18
Rot. Bonds9

About 3-(3-methoxypropylamino)propyl hydrogen sulfate

3-(3-methoxypropylamino)propyl hydrogen sulfate (PubChem CID 153323846) has the molecular formula C7H17NO5S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-(3-methoxypropylamino)propyl hydrogen sulfate.

Molecular Properties

Compound Name3-(3-methoxypropylamino)propyl hydrogen sulfate
PubChem CID153323846
Molecular FormulaC7H17NO5S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name3-(3-methoxypropylamino)propyl hydrogen sulfate
SMILESCOCCCNCCCOS(=O)(=O)O
InChIInChI=1S/C7H17NO5S/c1-12-6-2-4-8-5-3-7-13-14(9,10)11/h8H,2-7H2,1H3,(H,9,10,11)
InChIKeyNVLKUSWQWSUALH-UHFFFAOYSA-N
XLogP-0.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 5-0.18
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
4-(3-ethoxypropylamino)butyl hydrogen sulfate
CID 153323851
N-(3-ethylsulfonylpropyl)-3-methoxypropan-1-amine
CID 65092824
5-(3-methoxypropylamino)pentanoic acid
CID 103237135
2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate
CID 88680588
N,N'-bis(2-methoxyethyl)butane-1,4-diamine
CID 62568234
3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride
CID 5284401
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21045107
4-iodo-N-(3-methoxypropyl)butan-1-amine
CID 106844640
2-[2-(2-methoxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 59816255
N'-hydroxy-4-(3-methoxypropylamino)butanimidamide
CID 77027942
butyl hydrogen sulfate;phosphane
CID 173112718

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylamino)propyl hydrogen sulfate?
The IUPAC name of 3-(3-methoxypropylamino)propyl hydrogen sulfate (CID 153323846) is 3-(3-methoxypropylamino)propyl hydrogen sulfate.
What is the SMILES notation for 3-(3-methoxypropylamino)propyl hydrogen sulfate?
The canonical SMILES for 3-(3-methoxypropylamino)propyl hydrogen sulfate is COCCCNCCCOS(=O)(=O)O.
What is the InChIKey of 3-(3-methoxypropylamino)propyl hydrogen sulfate?
The InChIKey is NVLKUSWQWSUALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO5S/c1-12-6-2-4-8-5-3-7-13-14(9,10)11/h8H,2-7H2,1H3,(H,9,10,11).
What are the key properties of 3-(3-methoxypropylamino)propyl hydrogen sulfate?
3-(3-methoxypropylamino)propyl hydrogen sulfate has a molecular weight of 227.28 g/mol, XLogP of -0.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylamino)propyl hydrogen sulfate is sourced from PubChem (CID 153323846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).