tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride

C21H60Cl3N9 — CID 173282835

IUPACtris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride
SMILESCl.Cl.Cl.NCCCCNCCCN.NCCCCNCCCN.NCCCCNCCCN
InChIInChI=1S/3C7H19N3.3ClH/c3*8-4-1-2-6-10-7-3-5-9;;;/h3*10H,1-9H2;3*1H
InChIKeyMLJVHFOOPZWGOE-UHFFFAOYSA-N
MW545.13 g/mol
LogP0.26
Rot. Bonds21

About tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride

tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride (PubChem CID 173282835) has the molecular formula C21H60Cl3N9 and a molecular weight of 545.13 g/mol. Its IUPAC name is tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride.

Molecular Properties

Compound Nametris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride
PubChem CID173282835
Molecular FormulaC21H60Cl3N9
Molecular Weight545.13 g/mol
Exact Mass543.40
IUPAC Nametris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride
SMILESCl.Cl.Cl.NCCCCNCCCN.NCCCCNCCCN.NCCCCNCCCN
InChIInChI=1S/3C7H19N3.3ClH/c3*8-4-1-2-6-10-7-3-5-9;;;/h3*10H,1-9H2;3*1H
InChIKeyMLJVHFOOPZWGOE-UHFFFAOYSA-N
XLogP0.26
TPSA192.21 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.13
LogP ≤ 50.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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'-(3-aminopropyl)butane-1,4-diamine;methane
CID 175217679
N'-(2-aminoethyl)propane-1,3-diamine;N'-(6-aminohexyl)hexane-1,6-diamine
CID 126572860
N'-(2-aminoethyl)-N-(3-aminopropyl)butane-1,4-diamine
CID 118361903
N'-(6-aminohexyl)hexane-1,6-diamine;N'-(5-aminopentyl)pentane-1,5-diamine
CID 87880552
N'-[3-[3-[3-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propylamino]propylamino]propylamino]propyl]propane-1,3-diamine
CID 22916506
N'-(3-aminopropyl)butane-1,4-diamine;sulfuric acid
CID 157082496
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
CID 23206687
N'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride
CID 162312314
N'-nonylpropane-1,3-diamine;hydrochloride
CID 170875320
N'-tetradecylbutane-1,4-diamine;hydrochloride
CID 73211859

Frequently Asked Questions

What is the IUPAC name of tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride?
The IUPAC name of tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride (CID 173282835) is tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride.
What is the SMILES notation for tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride?
The canonical SMILES for tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride is Cl.Cl.Cl.NCCCCNCCCN.NCCCCNCCCN.NCCCCNCCCN.
What is the InChIKey of tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride?
The InChIKey is MLJVHFOOPZWGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H19N3.3ClH/c3*8-4-1-2-6-10-7-3-5-9;;;/h3*10H,1-9H2;3*1H.
What are the key properties of tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride?
tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride has a molecular weight of 545.13 g/mol, XLogP of 0.26, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride is sourced from PubChem (CID 173282835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).