2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)

C72H84F18N12O16 — CID 46877436

IUPAC2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2[nH]c3c(CNC(=O)C(N)CCCCN)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CNC(=O)C(N)CCCCN)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/C60H78N12O4.6C2HF3O2/c1-75-45-9-11-53-47(33-45)55-49-37-71(25-17-41(49)31-43(57(55)67-53)35-65-59(73)51(63)7-3-5-19-61)29-27-69-21-13-39(14-22-69)40-15-23-70(24-16-40)28-30-72-26-18-42-32-44(36-66-60(74)52(64)8-4-6-20-62)58-56(50(42)38-72)48-34-46(76-2)10-12-54(48)68-58;6*3-2(4,5)1(6)7/h9-12,17-18,25-26,31-34,37-40,51-52H,3-8,13-16,19-24,27-30,35-36,61-64H2,1-2H3,(H2,65,66,73,74);6*(H,6,7)
InChIKeySPQZFSKVKZTJCN-UHFFFAOYSA-N
MW1715.50 g/mol
LogP7.25
Rot. Bonds23

About 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)

2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 46877436) has the molecular formula C72H84F18N12O16 and a molecular weight of 1715.50 g/mol. Its IUPAC name is 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID46877436
Molecular FormulaC72H84F18N12O16
Molecular Weight1715.50 g/mol
Exact Mass1714.58
IUPAC Name2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2[nH]c3c(CNC(=O)C(N)CCCCN)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CNC(=O)C(N)CCCCN)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/C60H78N12O4.6C2HF3O2/c1-75-45-9-11-53-47(33-45)55-49-37-71(25-17-41(49)31-43(57(55)67-53)35-65-59(73)51(63)7-3-5-19-61)29-27-69-21-13-39(14-22-69)40-15-23-70(24-16-40)28-30-72-26-18-42-32-44(36-66-60(74)52(64)8-4-6-20-62)58-56(50(42)38-72)48-34-46(76-2)10-12-54(48)68-58;6*3-2(4,5)1(6)7/h9-12,17-18,25-26,31-34,37-40,51-52H,3-8,13-16,19-24,27-30,35-36,61-64H2,1-2H3,(H2,65,66,73,74);6*(H,6,7)
InChIKeySPQZFSKVKZTJCN-UHFFFAOYSA-N
XLogP7.25
TPSA456.02 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001715.50
LogP ≤ 57.25
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;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 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid) (CID 46877436) is 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid) is COc1ccc2[nH]c3c(CNC(=O)C(N)CCCCN)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CNC(=O)C(N)CCCCN)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 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is SPQZFSKVKZTJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H78N12O4.6C2HF3O2/c1-75-45-9-11-53-47(33-45)55-49-37-71(25-17-41(49)31-43(57(55)67-53)35-65-59(73)51(63)7-3-5-19-61)29-27-69-21-13-39(14-22-69)40-15-23-70(24-16-40)28-30-72-26-18-42-32-44(36-66-60(74)52(64)8-4-6-20-62)58-56(50(42)38-72)48-34-46(76-2)10-12-54(48)68-58;6*3-2(4,5)1(6)7/h9-12,17-18,25-26,31-34,37-40,51-52H,3-8,13-16,19-24,27-30,35-36,61-64H2,1-2H3,(H2,65,66,73,74);6*(H,6,7).
What are the key properties of 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)?
2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1715.50 g/mol, XLogP of 7.25, 23 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-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]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46877436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).