tricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate

C19H55Cl4Cu3N9O21 — CID 139154715

IUPACtricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate
SMILESNCCCNCCCN.NCCCNCCCN.NCCCNCCCN.O.O.O=C([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/3C6H17N3.CH2O3.4ClHO4.3Cu.2H2O/c3*7-3-1-5-9-6-2-4-8;2-1(3)4;4*2-1(3,4)5;;;;;/h3*9H,1-8H2;(H2,2,3,4);4*(H,2,3,4,5);;;;2*1H2/q;;;;;;;;3*+2;;/p-6
InChIKeyQDFXYFJZEJCVNC-UHFFFAOYSA-H
MW1078.14 g/mol
LogP-25.31
Rot. Bonds18

About tricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate

tricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate (PubChem CID 139154715) has the molecular formula C19H55Cl4Cu3N9O21 and a molecular weight of 1078.14 g/mol. Its IUPAC name is tricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate.

Molecular Properties

Compound Nametricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate
PubChem CID139154715
Molecular FormulaC19H55Cl4Cu3N9O21
Molecular Weight1078.14 g/mol
Exact Mass1074.02
IUPAC Nametricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate
SMILESNCCCNCCCN.NCCCNCCCN.NCCCNCCCN.O.O.O=C([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/3C6H17N3.CH2O3.4ClHO4.3Cu.2H2O/c3*7-3-1-5-9-6-2-4-8;2-1(3)4;4*2-1(3,4)5;;;;;/h3*9H,1-8H2;(H2,2,3,4);4*(H,2,3,4,5);;;;2*1H2/q;;;;;;;;3*+2;;/p-6
InChIKeyQDFXYFJZEJCVNC-UHFFFAOYSA-H
XLogP-25.31
TPSA687.36 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.14
LogP ≤ 5-25.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[3-[3-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propylamino]propylamino]propylamino]propyl]propane-1,3-diamine
CID 22916506
4-(3-aminopropylamino)butan-1-ol
CID 10725491
3-(3-aminopropylamino)propan-1-ol;dihydrochloride
CID 171689446
acetic acid;N'-(3-aminopropyl)butane-1,4-diamine
CID 173249566
N,N'-bis(3-aminopropyl)butane-1,4-diamine;butanedioic acid
CID 174466716
trisodium;2-(2-aminoethylamino)ethanol;triacetate;hydrate
CID 172795947
N,N'-bis(3-aminopropyl)butane-1,4-diamine;dihydroxy(oxo)titanium
CID 90134017
pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate
CID 173203921
N'-(2-aminoethyl)ethane-1,2-diamine;cobalt(2+);acetate
CID 23344028
N'-(3-aminopropyl)butane-1,4-diamine;sulfuric acid
CID 157082496
N'-(3-aminopropyl)butane-1,4-diamine;N'-(3-aminopropyl)propane-1,3-diamine
CID 87964762
N'-(2-aminoethyl)-N-(3-aminopropyl)butane-1,4-diamine
CID 118361903

Frequently Asked Questions

What is the IUPAC name of tricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate?
The IUPAC name of tricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate (CID 139154715) is tricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate.
What is the SMILES notation for tricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate?
The canonical SMILES for tricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate is NCCCNCCCN.NCCCNCCCN.NCCCNCCCN.O.O.O=C([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of tricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate?
The InChIKey is QDFXYFJZEJCVNC-UHFFFAOYSA-H. The full InChI is InChI=1S/3C6H17N3.CH2O3.4ClHO4.3Cu.2H2O/c3*7-3-1-5-9-6-2-4-8;2-1(3)4;4*2-1(3,4)5;;;;;/h3*9H,1-8H2;(H2,2,3,4);4*(H,2,3,4,5);;;;2*1H2/q;;;;;;;;3*+2;;/p-6.
What are the key properties of tricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate?
tricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate has a molecular weight of 1078.14 g/mol, XLogP of -25.31, 18 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate is sourced from PubChem (CID 139154715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).