3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate

C7H23N2O5PS — CID 21116412

IUPAC3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate
SMILESNCCCCNCCCSP(=O)(O)O.O.O
InChIInChI=1S/C7H19N2O3PS.2H2O/c8-4-1-2-5-9-6-3-7-14-13(10,11)12;;/h9H,1-8H2,(H2,10,11,12);2*1H2
InChIKeyQMVSRKOZCQKKAL-UHFFFAOYSA-N
MW278.31 g/mol
LogP-1.12
Rot. Bonds9

About 3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate

3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate (PubChem CID 21116412) has the molecular formula C7H23N2O5PS and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate.

Molecular Properties

Compound Name3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate
PubChem CID21116412
Molecular FormulaC7H23N2O5PS
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate
SMILESNCCCCNCCCSP(=O)(O)O.O.O
InChIInChI=1S/C7H19N2O3PS.2H2O/c8-4-1-2-5-9-6-3-7-14-13(10,11)12;;/h9H,1-8H2,(H2,10,11,12);2*1H2
InChIKeyQMVSRKOZCQKKAL-UHFFFAOYSA-N
XLogP-1.12
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate
CID 53249534
N'-(3-methylsulfanylpropyl)butane-1,4-diamine
CID 60895256
N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid
CID 18373608
N'-(6-aminohexyl)hexane-1,6-diamine;N'-(5-aminopentyl)pentane-1,5-diamine
CID 87880552
N'-(3-(15N)azanylpropyl)(1,4-13C2)butane-1,4-di(15N2)amine
CID 10845260
N'-(3-aminopropyl)butane-1,4-diamine;N'-(3-aminopropyl)propane-1,3-diamine
CID 87964762
N'-[2-[2-(4-aminobutylamino)ethyldisulfanyl]ethyl]butane-1,4-diamine
CID 22320885
sodium;2-aminoethylsulfanylphosphonic acid;hydron
CID 23615660
N'-(3-aminopropyl)butane-1,4-diamine;sulfuric acid
CID 157082496
disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate
CID 171382657
N'-(3-aminopropyl)butane-1,4-diamine;methane
CID 175217679
tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride
CID 173282835

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate?
The IUPAC name of 3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate (CID 21116412) is 3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate.
What is the SMILES notation for 3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate?
The canonical SMILES for 3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate is NCCCCNCCCSP(=O)(O)O.O.O.
What is the InChIKey of 3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate?
The InChIKey is QMVSRKOZCQKKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19N2O3PS.2H2O/c8-4-1-2-5-9-6-3-7-14-13(10,11)12;;/h9H,1-8H2,(H2,10,11,12);2*1H2.
What are the key properties of 3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate?
3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate has a molecular weight of 278.31 g/mol, XLogP of -1.12, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate is sourced from PubChem (CID 21116412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).