[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

C58H55N7O4+2 — CID 155621076

IUPAC[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
SMILESC=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
InChIInChI=1S/C58H55N7O4/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/h4-32,35-36,41-42,66-67H,1,33-34,37-40H2,2-3H3/q+2
InChIKeyGZEZBNSTHRTLDD-UHFFFAOYSA-N
MW914.12 g/mol
LogP10.81
Rot. Bonds18

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

[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 (PubChem CID 155621076) has the molecular formula C58H55N7O4+2 and a molecular weight of 914.12 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.

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
PubChem CID155621076
Molecular FormulaC58H55N7O4+2
Molecular Weight914.12 g/mol
Exact Mass913.43
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
SMILESC=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
InChIInChI=1S/C58H55N7O4/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/h4-32,35-36,41-42,66-67H,1,33-34,37-40H2,2-3H3/q+2
InChIKeyGZEZBNSTHRTLDD-UHFFFAOYSA-N
XLogP10.81
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.12
LogP ≤ 510.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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?
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 (CID 155621076) 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.
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?
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 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.
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?
The InChIKey is GZEZBNSTHRTLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55N7O4/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/h4-32,35-36,41-42,66-67H,1,33-34,37-40H2,2-3H3/q+2.
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?
[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 has a molecular weight of 914.12 g/mol, XLogP of 10.81, 18 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 155621076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).