2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane

C95H114N35O2+5 — CID 159160931

IUPAC2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane
SMILESC.C.CC1C=C[N+](C)=C1/N=N/c1ccc(N2CCN(c3nc(Nc4ccc(Nc5ccc(/N=N/c6n(C)cc[n+]6C)cc5)cc4)nc(N(CCO)CCO)n3)CC2)cc1.CC1C=C[N+](C)=C1/N=N/c1ccc(N2CCN(c3nc(Nc4ccc(Nc5ccc(/N=N/c6n(C)cc[n+]6C)cc5)cc4)nc(Nc4ccc(Nc5ccc(/N=N/c6n(C)cc[n+]6C)cc5)cc4)n3)CC2)cc1
InChIInChI=1S/C53H55N20.C40H48N15O2.2CH4/c1-37-27-28-67(2)48(37)64-61-46-23-25-47(26-24-46)72-33-35-73(36-34-72)51-59-49(56-42-11-7-38(8-12-42)54-40-15-19-44(20-16-40)62-65-52-68(3)29-30-69(52)4)58-50(60-51)57-43-13-9-39(10-14-43)55-41-17-21-45(22-18-41)63-66-53-70(5)31-32-71(53)6;1-29-17-18-50(2)36(29)48-46-34-13-15-35(16-14-34)53-21-23-54(24-22-53)38-43-37(44-39(45-38)55(25-27-56)26-28-57)42-32-7-5-30(6-8-32)41-31-9-11-33(12-10-31)47-49-40-51(3)19-20-52(40)4;;/h7-32,37H,33-36H2,1-6H3,(H2,56,57,58,59,60,62,63);5-20,29,56-57H,21-28H2,1-4H3,(H,42,43,44,45,47);2*1H4/q2*+1;;/p+3
InChIKeyKKLYFXUJKYJYRC-UHFFFAOYSA-Q
MW1778.20 g/mol
LogP17.23
Rot. Bonds29

About 2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane

2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane (PubChem CID 159160931) has the molecular formula C95H114N35O2+5 and a molecular weight of 1778.20 g/mol. Its IUPAC name is 2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane.

Molecular Properties

Compound Name2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane
PubChem CID159160931
Molecular FormulaC95H114N35O2+5
Molecular Weight1778.20 g/mol
Exact Mass1776.99
IUPAC Name2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane
SMILESC.C.CC1C=C[N+](C)=C1/N=N/c1ccc(N2CCN(c3nc(Nc4ccc(Nc5ccc(/N=N/c6n(C)cc[n+]6C)cc5)cc4)nc(N(CCO)CCO)n3)CC2)cc1.CC1C=C[N+](C)=C1/N=N/c1ccc(N2CCN(c3nc(Nc4ccc(Nc5ccc(/N=N/c6n(C)cc[n+]6C)cc5)cc4)nc(Nc4ccc(Nc5ccc(/N=N/c6n(C)cc[n+]6C)cc5)cc4)n3)CC2)cc1
InChIInChI=1S/C53H55N20.C40H48N15O2.2CH4/c1-37-27-28-67(2)48(37)64-61-46-23-25-47(26-24-46)72-33-35-73(36-34-72)51-59-49(56-42-11-7-38(8-12-42)54-40-15-19-44(20-16-40)62-65-52-68(3)29-30-69(52)4)58-50(60-51)57-43-13-9-39(10-14-43)55-41-17-21-45(22-18-41)63-66-53-70(5)31-32-71(53)6;1-29-17-18-50(2)36(29)48-46-34-13-15-35(16-14-34)53-21-23-54(24-22-53)38-43-37(44-39(45-38)55(25-27-56)26-28-57)42-32-7-5-30(6-8-32)41-31-9-11-33(12-10-31)47-49-40-51(3)19-20-52(40)4;;/h7-32,37H,33-36H2,1-6H3,(H2,56,57,58,59,60,62,63);5-20,29,56-57H,21-28H2,1-4H3,(H,42,43,44,45,47);2*1H4/q2*+1;;/p+3
InChIKeyKKLYFXUJKYJYRC-UHFFFAOYSA-Q
XLogP17.23
TPSA362.23 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds29
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001778.20
LogP ≤ 517.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane?
The IUPAC name of 2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane (CID 159160931) is 2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane.
What is the SMILES notation for 2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane?
The canonical SMILES for 2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane is C.C.CC1C=C[N+](C)=C1/N=N/c1ccc(N2CCN(c3nc(Nc4ccc(Nc5ccc(/N=N/c6n(C)cc[n+]6C)cc5)cc4)nc(N(CCO)CCO)n3)CC2)cc1.CC1C=C[N+](C)=C1/N=N/c1ccc(N2CCN(c3nc(Nc4ccc(Nc5ccc(/N=N/c6n(C)cc[n+]6C)cc5)cc4)nc(Nc4ccc(Nc5ccc(/N=N/c6n(C)cc[n+]6C)cc5)cc4)n3)CC2)cc1.
What is the InChIKey of 2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane?
The InChIKey is KKLYFXUJKYJYRC-UHFFFAOYSA-Q. The full InChI is InChI=1S/C53H55N20.C40H48N15O2.2CH4/c1-37-27-28-67(2)48(37)64-61-46-23-25-47(26-24-46)72-33-35-73(36-34-72)51-59-49(56-42-11-7-38(8-12-42)54-40-15-19-44(20-16-40)62-65-52-68(3)29-30-69(52)4)58-50(60-51)57-43-13-9-39(10-14-43)55-41-17-21-45(22-18-41)63-66-53-70(5)31-32-71(53)6;1-29-17-18-50(2)36(29)48-46-34-13-15-35(16-14-34)53-21-23-54(24-22-53)38-43-37(44-39(45-38)55(25-27-56)26-28-57)42-32-7-5-30(6-8-32)41-31-9-11-33(12-10-31)47-49-40-51(3)19-20-52(40)4;;/h7-32,37H,33-36H2,1-6H3,(H2,56,57,58,59,60,62,63);5-20,29,56-57H,21-28H2,1-4H3,(H,42,43,44,45,47);2*1H4/q2*+1;;/p+3.
What are the key properties of 2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane?
2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane has a molecular weight of 1778.20 g/mol, XLogP of 17.23, 29 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine;2-[[4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-6-[4-[4-[(1,3-dimethyl-3H-pyrrol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol;methane is sourced from PubChem (CID 159160931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).