[2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)

C60H60F18N8O14 — CID 54579928

IUPAC[2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2[nH]c3c(CN)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CN)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C48H54N8O2.6C2HF3O2/c1-57-37-3-5-43-39(25-37)45-41-29-55(17-11-33(41)23-35(27-49)47(45)51-43)21-19-53-13-7-31(8-14-53)32-9-15-54(16-10-32)20-22-56-18-12-34-24-36(28-50)48-46(42(34)30-56)40-26-38(58-2)4-6-44(40)52-48;6*3-2(4,5)1(6)7/h3-6,11-12,17-18,23-26,29-32H,7-10,13-16,19-22,27-28,49-50H2,1-2H3;6*(H,6,7)
InChIKeyYSCSNTZOIMXCIB-UHFFFAOYSA-N
MW1459.15 g/mol
LogP8.03
Rot. Bonds11

About [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)

[2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 54579928) has the molecular formula C60H60F18N8O14 and a molecular weight of 1459.15 g/mol. Its IUPAC name is [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID54579928
Molecular FormulaC60H60F18N8O14
Molecular Weight1459.15 g/mol
Exact Mass1458.39
IUPAC Name[2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2[nH]c3c(CN)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CN)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C48H54N8O2.6C2HF3O2/c1-57-37-3-5-43-39(25-37)45-41-29-55(17-11-33(41)23-35(27-49)47(45)51-43)21-19-53-13-7-31(8-14-53)32-9-15-54(16-10-32)20-22-56-18-12-34-24-36(28-50)48-46(42(34)30-56)40-26-38(58-2)4-6-44(40)52-48;6*3-2(4,5)1(6)7/h3-6,11-12,17-18,23-26,29-32H,7-10,13-16,19-22,27-28,49-50H2,1-2H3;6*(H,6,7)
InChIKeyYSCSNTZOIMXCIB-UHFFFAOYSA-N
XLogP8.03
TPSA345.78 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001459.15
LogP ≤ 58.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid) (CID 54579928) is [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid) is COc1ccc2[nH]c3c(CN)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CN)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is YSCSNTZOIMXCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N8O2.6C2HF3O2/c1-57-37-3-5-43-39(25-37)45-41-29-55(17-11-33(41)23-35(27-49)47(45)51-43)21-19-53-13-7-31(8-14-53)32-9-15-54(16-10-32)20-22-56-18-12-34-24-36(28-50)48-46(42(34)30-56)40-26-38(58-2)4-6-44(40)52-48;6*3-2(4,5)1(6)7/h3-6,11-12,17-18,23-26,29-32H,7-10,13-16,19-22,27-28,49-50H2,1-2H3;6*(H,6,7).
What are the key properties of [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)?
[2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1459.15 g/mol, XLogP of 8.03, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 54579928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).