copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione

C13H19CuN5O2+2 — CID 139245973

IUPACcopper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
SMILESO=C1NCCNCCNCCNC(=O)c2cccc1n2.[Cu+2]
InChIInChI=1S/C13H19N5O2.Cu/c19-12-10-2-1-3-11(18-10)13(20)17-9-7-15-5-4-14-6-8-16-12;/h1-3,14-15H,4-9H2,(H,16,19)(H,17,20);/q;+2
InChIKeyFMZZPAGGVSXRDZ-UHFFFAOYSA-N
MW340.87 g/mol
LogP-1.27
Rot. Bonds

About copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione

copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione (PubChem CID 139245973) has the molecular formula C13H19CuN5O2+2 and a molecular weight of 340.87 g/mol. Its IUPAC name is copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione.

Molecular Properties

Compound Namecopper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
PubChem CID139245973
Molecular FormulaC13H19CuN5O2+2
Molecular Weight340.87 g/mol
Exact Mass340.08
IUPAC Namecopper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
SMILESO=C1NCCNCCNCCNC(=O)c2cccc1n2.[Cu+2]
InChIInChI=1S/C13H19N5O2.Cu/c19-12-10-2-1-3-11(18-10)13(20)17-9-7-15-5-4-14-6-8-16-12;/h1-3,14-15H,4-9H2,(H,16,19)(H,17,20);/q;+2
InChIKeyFMZZPAGGVSXRDZ-UHFFFAOYSA-N
XLogP-1.27
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.87
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione with MolForge

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Related Compounds

7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone
CID 101488986
3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone
CID 58272049
(5E,7E,20E,22E)-5,8,20,23-tetramethyl-3,10,18,25,31,32-hexazatricyclo[25.3.1.112,16]dotriaconta-1(31),5,7,12(32),13,15,20,22,27,29-decaene-2,11,17,26-tetrone
CID 172506847
(14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione
CID 102236242
bis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride
CID 67667818
3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
CID 58271989
3,11,22,30,45-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
CID 89016813
3,7,11,18,26,33-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
CID 160779213
19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione
CID 154706911
3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
CID 161455029
(14R,15S,34R)-14,15,29,30,31,32,34,35-octamethyl-3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
CID 59538901
10,17-bis(dimethylamino)-6,21-dioxa-3,24,30-triazatetracyclo[24.3.1.08,13.014,19]triaconta-1(30),8(13),9,11,14(19),15,17,26,28-nonaene-2,7,20,25-tetrone
CID 101350875

Frequently Asked Questions

What is the IUPAC name of copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione?
The IUPAC name of copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione (CID 139245973) is copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione.
What is the SMILES notation for copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione?
The canonical SMILES for copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione is O=C1NCCNCCNCCNC(=O)c2cccc1n2.[Cu+2].
What is the InChIKey of copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione?
The InChIKey is FMZZPAGGVSXRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2.Cu/c19-12-10-2-1-3-11(18-10)13(20)17-9-7-15-5-4-14-6-8-16-12;/h1-3,14-15H,4-9H2,(H,16,19)(H,17,20);/q;+2.
What are the key properties of copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione?
copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione has a molecular weight of 340.87 g/mol, XLogP of -1.27, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione is sourced from PubChem (CID 139245973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).