7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate

C86H91Cl2F3N13O4+3 — CID 159339298

IUPAC7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate
SMILESCC(=O)[O-].Nc1c2c([nH+]c3cc(Cl)ccc13)CC1C=C(CCCC[n+]3cc(CCC4CCc5c([nH]c6ccccc56)C4c4ccccc4)n[nH]3)CC2C1.Nc1c2c([nH+]c3cc(Cl)ccc13)CC1C=C(CCCC[n+]3cc(C[NH+]4CCc5c([nH]c6ccccc56)C4c4ccccc4)n[nH]3)CC2C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C42H43ClN6.C40H40ClN7.C2HF3O2.C2H4O2/c43-31-15-18-35-37(24-31)45-38-23-27-20-26(21-30(22-27)40(38)41(35)44)8-6-7-19-49-25-32(47-48-49)16-13-29-14-17-34-33-11-4-5-12-36(33)46-42(34)39(29)28-9-2-1-3-10-28;41-29-13-14-33-35(22-29)43-36-21-26-18-25(19-28(20-26)37(36)38(33)42)8-6-7-16-48-24-30(45-46-48)23-47-17-15-32-31-11-4-5-12-34(31)44-39(32)40(47)27-9-2-1-3-10-27;3-2(4,5)1(6)7;1-2(3)4/h1-5,9-12,15,18,20,24-25,27,29-30,39,46H,6-8,13-14,16-17,19,21-23H2,(H2,44,45);1-5,9-14,18,22,24,26,28,40,44H,6-8,15-17,19-21,23H2,(H2,42,43);(H,6,7);1H3,(H,3,4)/p+3
InChIKeyCPWDMTVPHWZOJD-UHFFFAOYSA-Q
MW1498.66 g/mol
LogP12.57
Rot. Bonds17

About 7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate

7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate (PubChem CID 159339298) has the molecular formula C86H91Cl2F3N13O4+3 and a molecular weight of 1498.66 g/mol. Its IUPAC name is 7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate.

Molecular Properties

Compound Name7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate
PubChem CID159339298
Molecular FormulaC86H91Cl2F3N13O4+3
Molecular Weight1498.66 g/mol
Exact Mass1496.66
IUPAC Name7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate
SMILESCC(=O)[O-].Nc1c2c([nH+]c3cc(Cl)ccc13)CC1C=C(CCCC[n+]3cc(CCC4CCc5c([nH]c6ccccc56)C4c4ccccc4)n[nH]3)CC2C1.Nc1c2c([nH+]c3cc(Cl)ccc13)CC1C=C(CCCC[n+]3cc(C[NH+]4CCc5c([nH]c6ccccc56)C4c4ccccc4)n[nH]3)CC2C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C42H43ClN6.C40H40ClN7.C2HF3O2.C2H4O2/c43-31-15-18-35-37(24-31)45-38-23-27-20-26(21-30(22-27)40(38)41(35)44)8-6-7-19-49-25-32(47-48-49)16-13-29-14-17-34-33-11-4-5-12-36(33)46-42(34)39(29)28-9-2-1-3-10-28;41-29-13-14-33-35(22-29)43-36-21-26-18-25(19-28(20-26)37(36)38(33)42)8-6-7-16-48-24-30(45-46-48)23-47-17-15-32-31-11-4-5-12-34(31)44-39(32)40(47)27-9-2-1-3-10-27;3-2(4,5)1(6)7;1-2(3)4/h1-5,9-12,15,18,20,24-25,27,29-30,39,46H,6-8,13-14,16-17,19,21-23H2,(H2,44,45);1-5,9-14,18,22,24,26,28,40,44H,6-8,15-17,19-21,23H2,(H2,42,43);(H,6,7);1H3,(H,3,4)/p+3
InChIKeyCPWDMTVPHWZOJD-UHFFFAOYSA-Q
XLogP12.57
TPSA261.72 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001498.66
LogP ≤ 512.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate?
The IUPAC name of 7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate (CID 159339298) is 7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate.
What is the SMILES notation for 7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate?
The canonical SMILES for 7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate is CC(=O)[O-].Nc1c2c([nH+]c3cc(Cl)ccc13)CC1C=C(CCCC[n+]3cc(CCC4CCc5c([nH]c6ccccc56)C4c4ccccc4)n[nH]3)CC2C1.Nc1c2c([nH+]c3cc(Cl)ccc13)CC1C=C(CCCC[n+]3cc(C[NH+]4CCc5c([nH]c6ccccc56)C4c4ccccc4)n[nH]3)CC2C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate?
The InChIKey is CPWDMTVPHWZOJD-UHFFFAOYSA-Q. The full InChI is InChI=1S/C42H43ClN6.C40H40ClN7.C2HF3O2.C2H4O2/c43-31-15-18-35-37(24-31)45-38-23-27-20-26(21-30(22-27)40(38)41(35)44)8-6-7-19-49-25-32(47-48-49)16-13-29-14-17-34-33-11-4-5-12-36(33)46-42(34)39(29)28-9-2-1-3-10-28;41-29-13-14-33-35(22-29)43-36-21-26-18-25(19-28(20-26)37(36)38(33)42)8-6-7-16-48-24-30(45-46-48)23-47-17-15-32-31-11-4-5-12-34(31)44-39(32)40(47)27-9-2-1-3-10-27;3-2(4,5)1(6)7;1-2(3)4/h1-5,9-12,15,18,20,24-25,27,29-30,39,46H,6-8,13-14,16-17,19,21-23H2,(H2,44,45);1-5,9-14,18,22,24,26,28,40,44H,6-8,15-17,19-21,23H2,(H2,42,43);(H,6,7);1H3,(H,3,4)/p+3.
What are the key properties of 7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate?
7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate has a molecular weight of 1498.66 g/mol, XLogP of 12.57, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-15-[4-[4-[2-(1-phenyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;7-chloro-15-[4-[4-[(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]-2H-triazol-1-ium-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetate;acetate is sourced from PubChem (CID 159339298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).