dodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate

C12H84N36O42P12 — CID 139036493

IUPACdodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate
SMILESNC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].O.O.O.O.O.O.O=P1([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O1
InChIInChI=1S/12CH5N3.H12O36P12.6H2O/c12*2-1(3)4;1-37(2)25-38(3,4)27-40(7,8)29-42(11,12)31-44(15,16)33-46(19,20)35-48(23,24)36-47(21,22)34-45(17,18)32-43(13,14)30-41(9,10)28-39(5,6)26-37;;;;;;/h12*(H5,2,3,4);(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24);6*1H2
InChIKeyJHFXZFAFOSHJCG-UHFFFAOYSA-N
MW1776.70 g/mol
LogP-46.90
Rot. Bonds

About dodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate

dodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate (PubChem CID 139036493) has the molecular formula C12H84N36O42P12 and a molecular weight of 1776.70 g/mol. Its IUPAC name is dodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate.

Molecular Properties

Compound Namedodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate
PubChem CID139036493
Molecular FormulaC12H84N36O42P12
Molecular Weight1776.70 g/mol
Exact Mass1776.24
IUPAC Namedodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate
SMILESNC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].O.O.O.O.O.O.O=P1([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O1
InChIInChI=1S/12CH5N3.H12O36P12.6H2O/c12*2-1(3)4;1-37(2)25-38(3,4)27-40(7,8)29-42(11,12)31-44(15,16)33-46(19,20)35-48(23,24)36-47(21,22)34-45(17,18)32-43(13,14)30-41(9,10)28-39(5,6)26-37;;;;;;/h12*(H5,2,3,4);(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24);6*1H2
InChIKeyJHFXZFAFOSHJCG-UHFFFAOYSA-N
XLogP-46.90
TPSA1712.88 Ų
H-Bond Donors36
H-Bond Acceptors36
Rotatable Bonds
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001776.70
LogP ≤ 5-46.90
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze dodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate with MolForge

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Related Compounds

2,4,6,8,10,12,14,16-octaoxido-1,3,5,7,9,11,13,15-octaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5-octaphosphacyclohexadecane 2,4,6,8,10,12,14,16-octaoxide
CID 23421184
2,4,6,8,10,12,14,16,18,20-decaoxido-1,3,5,7,9,11,13,15,17,19-decaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5-decaphosphacycloicosane 2,4,6,8,10,12,14,16,18,20-decaoxide
CID 154734535
strontium;rubidium(1+);2,4,6-trioxido-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;trihydrate
CID 139045774
trisodium;2,4,6-trioxido-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 24579
sodium tetrakis(2,4,6,8-tetraoxido-1,3,5,7,2λ5,4λ5,6λ5,8λ5-tetraoxatetraphosphocane 2,4,6,8-tetraoxide)
CID 11499154
potassium;disodium;2,4,6-trioxido-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
CID 139036456
tris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate
CID 139055133
decasodium;2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;phosphonato phosphate
CID 173116925
nonakis(diaminomethylideneazanium);hydrochloride
CID 131728604
aluminum;diaminomethylideneazanium;sulfate
CID 135853176
bis(diaminomethylideneazanium) diiodate
CID 139046601
hexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide
CID 169442477

Frequently Asked Questions

What is the IUPAC name of dodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate?
The IUPAC name of dodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate (CID 139036493) is dodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate.
What is the SMILES notation for dodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate?
The canonical SMILES for dodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate is NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].O.O.O.O.O.O.O=P1([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O1.
What is the InChIKey of dodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate?
The InChIKey is JHFXZFAFOSHJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/12CH5N3.H12O36P12.6H2O/c12*2-1(3)4;1-37(2)25-38(3,4)27-40(7,8)29-42(11,12)31-44(15,16)33-46(19,20)35-48(23,24)36-47(21,22)34-45(17,18)32-43(13,14)30-41(9,10)28-39(5,6)26-37;;;;;;/h12*(H5,2,3,4);(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24);6*1H2.
What are the key properties of dodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate?
dodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate has a molecular weight of 1776.70 g/mol, XLogP of -46.90, 0 rotatable bonds, 36 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis(diaminomethylideneazanium);2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxido-1,3,5,7,9,11,13,15,17,19,21,23-dodecaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5,14λ5,16λ5,18λ5,20λ5,22λ5,24λ5-dodecaphosphacyclotetracosane 2,4,6,8,10,12,14,16,18,20,22,24-dodecaoxide;hexahydrate is sourced from PubChem (CID 139036493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).