[4-(N-[9-[2-[3-[[4-[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)

C62H61F6N9O12S4 — CID 162204473

About [4-(N-[9-[2-[3-[[4-[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)

[4-(N-[9-[2-[3-[[4-[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide) (PubChem CID 162204473) has the molecular formula C62H61F6N9O12S4 and a molecular weight of 1366.48 g/mol. Its IUPAC name is [4-(N-[9-[2-[3-[[4-[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide).

Molecular Properties

• Compound Name: [4-(N-[9-[2-[3-[[4-[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)
• PubChem CID: 162204473
• Molecular Formula: C62H61F6N9O12S4
• Molecular Weight: 1366.48 g/mol
• Exact Mass: 1365.32
• IUPAC Name: [4-(N-[9-[2-[3-[[4-[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)
• SMILES: C=C[n+]1ccn(Cc2ccc(Cn3cc[n+](CCn4c5ccc(N(c6ccc(CO)cc6)c6ccc(OC)cc6)cc5c5cc(N(c6ccc(CO)cc6)c6ccc(OC)cc6)ccc54)c3)cc2)c1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C58H55N7O4.2C2H3F3NO4S2/c1-4-59-29-31-61(41-59)37-43-5-7-44(8-6-43)38-62-32-30-60(42-62)33-34-63-57-27-21-51(64(47-13-9-45(39-66)10-14-47)49-17-23-53(68-2)24-18-49)35-55(57)56-36-52(22-28-58(56)63)65(48-15-11-46(40-67)12-16-48)50-19-25-54(69-3)26-20-50;2*1-11(7,8)6-12(9,10)2(3,4)5/h4-32,35-36,41-42,66-67H,1,33-34,37-40H2,2-3H3;2*1H3/q+2;2*-1
• InChIKey: FAEZJDDJCNAMPH-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 252.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.48
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(N-[9-[2-[3-[[4-[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)?

The IUPAC name of [4-(N-[9-[2-[3-[[4-[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide) (CID 162204473) is [4-(N-[9-[2-[3-[[4-[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide).

What is the SMILES notation for [4-(N-[9-[2-[3-[[4-[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)?

The canonical SMILES for [4-(N-[9-[2-[3-[[4-[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide) is C=C[n+]1ccn(Cc2ccc(Cn3cc[n+](CCn4c5ccc(N(c6ccc(CO)cc6)c6ccc(OC)cc6)cc5c5cc(N(c6ccc(CO)cc6)c6ccc(OC)cc6)ccc54)c3)cc2)c1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.

What is the InChIKey of [4-(N-[9-[2-[3-[[4-[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)?

The InChIKey is FAEZJDDJCNAMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55N7O4.2C2H3F3NO4S2/c1-4-59-29-31-61(41-59)37-43-5-7-44(8-6-43)38-62-32-30-60(42-62)33-34-63-57-27-21-51(64(47-13-9-45(39-66)10-14-47)49-17-23-53(68-2)24-18-49)35-55(57)56-36-52(22-28-58(56)63)65(48-15-11-46(40-67)12-16-48)50-19-25-54(69-3)26-20-50;2*1-11(7,8)6-12(9,10)2(3,4)5/h4-32,35-36,41-42,66-67H,1,33-34,37-40H2,2-3H3;2*1H3/q+2;2*-1.

What are the key properties of [4-(N-[9-[2-[3-[[4-[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)?

[4-(N-[9-[2-[3-[[4-[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide) has a molecular weight of 1366.48 g/mol, XLogP of 11.15, 22 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(N-[9-[2-[3-[[4-[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide) is sourced from PubChem (CID 162204473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).