tetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate

C112H136ClCoN58O42S8- — CID 172956432

IUPACtetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate
SMILESCCOc1cc(N(CC)CC)ccc1/C=C/C1=[N+](C)c2ccc(Cl)cc2C1(C)CC.N/C=N\N.N/C=N\N.N/C=N\N.N/C=N\N.NNc1ncc([N+](=O)[O-])s1.NNc1ncc([N+](=O)[O-])s1.NNc1ncc([N+](=O)[O-])s1.O.O.O.O.O.O.O.O=C1C=CC(=NN=c2[n-]cc([N+](=O)[O-])s2)C(O)=C1.O=C1C=CC(=NN=c2[n-]cc([N+](=O)[O-])s2)C(O)=C1.O=[N+]([O-])c1cnc(/N=N/c2ccc(O)cc2O)s1.O=[N+]([O-])c1cnc(/N=N/c2ccc(O)cc2O)s1.O=[N+]([O-])c1cnc(/N=N/c2ccc(O)cc2O)s1.[Co].[H]/N=C/N=N/c1ccc(O)cc1O.[H]/N=C/N=N/c1ccc(O)cc1O.[H]/N=C/N=N/c1ccc(O)cc1O.[H]/N=C/N=N/c1ccc(O)cc1O
InChIInChI=1S/C26H34ClN2O.5C9H6N4O4S.4C7H7N3O2.3C3H4N4O2S.4CH5N3.Co.7H2O/c1-7-26(5)22-17-20(27)13-15-23(22)28(6)25(26)16-12-19-11-14-21(29(8-2)9-3)18-24(19)30-10-4;5*14-5-1-2-6(7(15)3-5)11-12-9-10-4-8(18-9)13(16)17;4*8-4-9-10-6-2-1-5(11)3-7(6)12;3*4-6-3-5-1-2(10-3)7(8)9;4*2-1-4-3;;;;;;;;/h11-18H,7-10H2,1-6H3;2*1-4H,(H2,10,12,14,15);3*1-4,14-15H;4*1-4,8,11-12H;3*1H,4H2,(H,5,6);4*1H,3H2,(H2,2,4);;7*1H2/q+1;;;;;;;;;;;;;;;;;;;;;;;;/p-2/b;;;3*12-11+;4*8-4+,10-9+;;;;;;;;;;;;;;;
InChIKeyBRIKXQPONVKWRV-INVNTUAGSA-L
MW3317.61 g/mol
LogP14.01
Rot. Bonds35

About tetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate

tetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate (PubChem CID 172956432) has the molecular formula C112H136ClCoN58O42S8- and a molecular weight of 3317.61 g/mol. Its IUPAC name is tetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate.

Molecular Properties

Compound Nametetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate
PubChem CID172956432
Molecular FormulaC112H136ClCoN58O42S8-
Molecular Weight3317.61 g/mol
Exact Mass3314.71
IUPAC Nametetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate
SMILESCCOc1cc(N(CC)CC)ccc1/C=C/C1=[N+](C)c2ccc(Cl)cc2C1(C)CC.N/C=N\N.N/C=N\N.N/C=N\N.N/C=N\N.NNc1ncc([N+](=O)[O-])s1.NNc1ncc([N+](=O)[O-])s1.NNc1ncc([N+](=O)[O-])s1.O.O.O.O.O.O.O.O=C1C=CC(=NN=c2[n-]cc([N+](=O)[O-])s2)C(O)=C1.O=C1C=CC(=NN=c2[n-]cc([N+](=O)[O-])s2)C(O)=C1.O=[N+]([O-])c1cnc(/N=N/c2ccc(O)cc2O)s1.O=[N+]([O-])c1cnc(/N=N/c2ccc(O)cc2O)s1.O=[N+]([O-])c1cnc(/N=N/c2ccc(O)cc2O)s1.[Co].[H]/N=C/N=N/c1ccc(O)cc1O.[H]/N=C/N=N/c1ccc(O)cc1O.[H]/N=C/N=N/c1ccc(O)cc1O.[H]/N=C/N=N/c1ccc(O)cc1O
InChIInChI=1S/C26H34ClN2O.5C9H6N4O4S.4C7H7N3O2.3C3H4N4O2S.4CH5N3.Co.7H2O/c1-7-26(5)22-17-20(27)13-15-23(22)28(6)25(26)16-12-19-11-14-21(29(8-2)9-3)18-24(19)30-10-4;5*14-5-1-2-6(7(15)3-5)11-12-9-10-4-8(18-9)13(16)17;4*8-4-9-10-6-2-1-5(11)3-7(6)12;3*4-6-3-5-1-2(10-3)7(8)9;4*2-1-4-3;;;;;;;;/h11-18H,7-10H2,1-6H3;2*1-4H,(H2,10,12,14,15);3*1-4,14-15H;4*1-4,8,11-12H;3*1H,4H2,(H,5,6);4*1H,3H2,(H2,2,4);;7*1H2/q+1;;;;;;;;;;;;;;;;;;;;;;;;/p-2/b;;;3*12-11+;4*8-4+,10-9+;;;;;;;;;;;;;;;
InChIKeyBRIKXQPONVKWRV-INVNTUAGSA-L
XLogP14.01
TPSA1734.09 Ų
H-Bond Donors34
H-Bond Acceptors82
Rotatable Bonds35
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003317.61
LogP ≤ 514.01
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1082

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate?
The IUPAC name of tetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate (CID 172956432) is tetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate.
What is the SMILES notation for tetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate?
The canonical SMILES for tetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate is CCOc1cc(N(CC)CC)ccc1/C=C/C1=[N+](C)c2ccc(Cl)cc2C1(C)CC.N/C=N\N.N/C=N\N.N/C=N\N.N/C=N\N.NNc1ncc([N+](=O)[O-])s1.NNc1ncc([N+](=O)[O-])s1.NNc1ncc([N+](=O)[O-])s1.O.O.O.O.O.O.O.O=C1C=CC(=NN=c2[n-]cc([N+](=O)[O-])s2)C(O)=C1.O=C1C=CC(=NN=c2[n-]cc([N+](=O)[O-])s2)C(O)=C1.O=[N+]([O-])c1cnc(/N=N/c2ccc(O)cc2O)s1.O=[N+]([O-])c1cnc(/N=N/c2ccc(O)cc2O)s1.O=[N+]([O-])c1cnc(/N=N/c2ccc(O)cc2O)s1.[Co].[H]/N=C/N=N/c1ccc(O)cc1O.[H]/N=C/N=N/c1ccc(O)cc1O.[H]/N=C/N=N/c1ccc(O)cc1O.[H]/N=C/N=N/c1ccc(O)cc1O.
What is the InChIKey of tetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate?
The InChIKey is BRIKXQPONVKWRV-INVNTUAGSA-L. The full InChI is InChI=1S/C26H34ClN2O.5C9H6N4O4S.4C7H7N3O2.3C3H4N4O2S.4CH5N3.Co.7H2O/c1-7-26(5)22-17-20(27)13-15-23(22)28(6)25(26)16-12-19-11-14-21(29(8-2)9-3)18-24(19)30-10-4;5*14-5-1-2-6(7(15)3-5)11-12-9-10-4-8(18-9)13(16)17;4*8-4-9-10-6-2-1-5(11)3-7(6)12;3*4-6-3-5-1-2(10-3)7(8)9;4*2-1-4-3;;;;;;;;/h11-18H,7-10H2,1-6H3;2*1-4H,(H2,10,12,14,15);3*1-4,14-15H;4*1-4,8,11-12H;3*1H,4H2,(H,5,6);4*1H,3H2,(H2,2,4);;7*1H2/q+1;;;;;;;;;;;;;;;;;;;;;;;;/p-2/b;;;3*12-11+;4*8-4+,10-9+;;;;;;;;;;;;;;;.
What are the key properties of tetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate?
tetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate has a molecular weight of 3317.61 g/mol, XLogP of 14.01, 35 rotatable bonds, 34 hydrogen bond donors, and 82 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N'-aminomethanimidamide);4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-ethoxy-N,N-diethylaniline;cobalt;tetrakis(N-(2,4-dihydroxyphenyl)iminomethanimidamide);bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);tris(4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol);tris((5-nitro-1,3-thiazol-2-yl)hydrazine);heptahydrate is sourced from PubChem (CID 172956432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).