6-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-1-methyl-2H-pyridin-1-ium-3-one;1-benzyl-1,3-dimethyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[e]indole;(2E)-3,3-dibenzyl-5-chloro-2-[(3,3-dibenzyl-5-chloro-1-methylindol-1-ium-2-yl)methylidene]-1-methylindole;2-[(3,3-dibenzyl-5-chloro-1-methylindol-2-ylidene)methyl]-1,3,3-trimethyl-5-nitroindol-1-ium;2-[(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium

C164H153Cl3N11O4+5 — CID 159371739

About 6-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-1-methyl-2H-pyridin-1-ium-3-one;1-benzyl-1,3-dimethyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[e]indole;(2E)-3,3-dibenzyl-5-chloro-2-[(3,3-dibenzyl-5-chloro-1-methylindol-1-ium-2-yl)methylidene]-1-methylindole;2-[(3,3-dibenzyl-5-chloro-1-methylindol-2-ylidene)methyl]-1,3,3-trimethyl-5-nitroindol-1-ium;2-[(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium

6-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-1-methyl-2H-pyridin-1-ium-3-one;1-benzyl-1,3-dimethyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[e]indole;(2E)-3,3-dibenzyl-5-chloro-2-[(3,3-dibenzyl-5-chloro-1-methylindol-1-ium-2-yl)methylidene]-1-methylindole;2-[(3,3-dibenzyl-5-chloro-1-methylindol-2-ylidene)methyl]-1,3,3-trimethyl-5-nitroindol-1-ium;2-[(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium (PubChem CID 159371739) has the molecular formula C164H153Cl3N11O4+5 and a molecular weight of 2448.46 g/mol. Its IUPAC name is 6-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-1-methyl-2H-pyridin-1-ium-3-one;1-benzyl-1,3-dimethyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[e]indole;(2E)-3,3-dibenzyl-5-chloro-2-[(3,3-dibenzyl-5-chloro-1-methylindol-1-ium-2-yl)methylidene]-1-methylindole;2-[(3,3-dibenzyl-5-chloro-1-methylindol-2-ylidene)methyl]-1,3,3-trimethyl-5-nitroindol-1-ium;2-[(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium.

Molecular Properties

• Compound Name: 6-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-1-methyl-2H-pyridin-1-ium-3-one;1-benzyl-1,3-dimethyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[e]indole;(2E)-3,3-dibenzyl-5-chloro-2-[(3,3-dibenzyl-5-chloro-1-methylindol-1-ium-2-yl)methylidene]-1-methylindole;2-[(3,3-dibenzyl-5-chloro-1-methylindol-2-ylidene)methyl]-1,3,3-trimethyl-5-nitroindol-1-ium;2-[(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium
• PubChem CID: 159371739
• Molecular Formula: C164H153Cl3N11O4+5
• Molecular Weight: 2448.46 g/mol
• Exact Mass: 2445.11
• IUPAC Name: 6-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-1-methyl-2H-pyridin-1-ium-3-one;1-benzyl-1,3-dimethyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[e]indole;(2E)-3,3-dibenzyl-5-chloro-2-[(3,3-dibenzyl-5-chloro-1-methylindol-1-ium-2-yl)methylidene]-1-methylindole;2-[(3,3-dibenzyl-5-chloro-1-methylindol-2-ylidene)methyl]-1,3,3-trimethyl-5-nitroindol-1-ium;2-[(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium
• SMILES: C=CCC1(C)C(=Cc2oc3ccccc3[n+]2C)N(C)c2ccccc21.CN1/C(=C/C2=[N+](C)c3ccc(Cl)cc3C2(Cc2ccccc2)Cc2ccccc2)C(Cc2ccccc2)(Cc2ccccc2)c2cc(Cl)ccc21.CN1C(=CC2=[N+](C)CC(=O)C=C2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.CN1C(=CC2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)C(Cc2ccccc2)(Cc2ccccc2)c2cc(Cl)ccc21.CN1C(=Cc2ccc3ccccc3[n+]2C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C47H41Cl2N2.C35H33ClN3O2.C32H29N2.C28H27N2O.C22H23N2O/c1-50-42-25-23-38(48)27-40(42)46(30-34-15-7-3-8-16-34,31-35-17-9-4-10-18-35)44(50)29-45-47(32-36-19-11-5-12-20-36,33-37-21-13-6-14-22-37)41-28-39(49)24-26-43(41)51(45)2;1-34(2)28-20-27(39(40)41)16-18-30(28)37(3)32(34)21-33-35(22-24-11-7-5-8-12-24,23-25-13-9-6-10-14-25)29-19-26(36)15-17-31(29)38(33)4;1-32(22-23-11-5-4-6-12-23)30(21-26-19-17-25-14-8-10-16-28(25)33(26)2)34(3)29-20-18-24-13-7-9-15-27(24)31(29)32;1-28(18-20-9-5-4-6-10-20)26(17-22-14-15-23(31)19-29(22)2)30(3)25-16-13-21-11-7-8-12-24(21)27(25)28;1-5-14-22(2)16-10-6-7-11-17(16)23(3)20(22)15-21-24(4)18-12-8-9-13-19(18)25-21/h3-29H,30-33H2,1-2H3;5-21H,22-23H2,1-4H3;4-21H,22H2,1-3H3;4-17H,18-19H2,1-3H3;5-13,15H,1,14H2,2-4H3/q5*+1
• InChIKey: LJVIDCGTSZYHRW-UHFFFAOYSA-N
• XLogP: 35.50
• TPSA: 106.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2448.46
LogP ≤ 5	35.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-1-methyl-2H-pyridin-1-ium-3-one;1-benzyl-1,3-dimethyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[e]indole;(2E)-3,3-dibenzyl-5-chloro-2-[(3,3-dibenzyl-5-chloro-1-methylindol-1-ium-2-yl)methylidene]-1-methylindole;2-[(3,3-dibenzyl-5-chloro-1-methylindol-2-ylidene)methyl]-1,3,3-trimethyl-5-nitroindol-1-ium;2-[(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium?

The IUPAC name of 6-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-1-methyl-2H-pyridin-1-ium-3-one;1-benzyl-1,3-dimethyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[e]indole;(2E)-3,3-dibenzyl-5-chloro-2-[(3,3-dibenzyl-5-chloro-1-methylindol-1-ium-2-yl)methylidene]-1-methylindole;2-[(3,3-dibenzyl-5-chloro-1-methylindol-2-ylidene)methyl]-1,3,3-trimethyl-5-nitroindol-1-ium;2-[(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium (CID 159371739) is 6-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-1-methyl-2H-pyridin-1-ium-3-one;1-benzyl-1,3-dimethyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[e]indole;(2E)-3,3-dibenzyl-5-chloro-2-[(3,3-dibenzyl-5-chloro-1-methylindol-1-ium-2-yl)methylidene]-1-methylindole;2-[(3,3-dibenzyl-5-chloro-1-methylindol-2-ylidene)methyl]-1,3,3-trimethyl-5-nitroindol-1-ium;2-[(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium.

What is the SMILES notation for 6-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-1-methyl-2H-pyridin-1-ium-3-one;1-benzyl-1,3-dimethyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[e]indole;(2E)-3,3-dibenzyl-5-chloro-2-[(3,3-dibenzyl-5-chloro-1-methylindol-1-ium-2-yl)methylidene]-1-methylindole;2-[(3,3-dibenzyl-5-chloro-1-methylindol-2-ylidene)methyl]-1,3,3-trimethyl-5-nitroindol-1-ium;2-[(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium?

The canonical SMILES for 6-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-1-methyl-2H-pyridin-1-ium-3-one;1-benzyl-1,3-dimethyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[e]indole;(2E)-3,3-dibenzyl-5-chloro-2-[(3,3-dibenzyl-5-chloro-1-methylindol-1-ium-2-yl)methylidene]-1-methylindole;2-[(3,3-dibenzyl-5-chloro-1-methylindol-2-ylidene)methyl]-1,3,3-trimethyl-5-nitroindol-1-ium;2-[(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium is C=CCC1(C)C(=Cc2oc3ccccc3[n+]2C)N(C)c2ccccc21.CN1/C(=C/C2=[N+](C)c3ccc(Cl)cc3C2(Cc2ccccc2)Cc2ccccc2)C(Cc2ccccc2)(Cc2ccccc2)c2cc(Cl)ccc21.CN1C(=CC2=[N+](C)CC(=O)C=C2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.CN1C(=CC2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)C(Cc2ccccc2)(Cc2ccccc2)c2cc(Cl)ccc21.CN1C(=Cc2ccc3ccccc3[n+]2C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.

What is the InChIKey of 6-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-1-methyl-2H-pyridin-1-ium-3-one;1-benzyl-1,3-dimethyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[e]indole;(2E)-3,3-dibenzyl-5-chloro-2-[(3,3-dibenzyl-5-chloro-1-methylindol-1-ium-2-yl)methylidene]-1-methylindole;2-[(3,3-dibenzyl-5-chloro-1-methylindol-2-ylidene)methyl]-1,3,3-trimethyl-5-nitroindol-1-ium;2-[(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium?

The InChIKey is LJVIDCGTSZYHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41Cl2N2.C35H33ClN3O2.C32H29N2.C28H27N2O.C22H23N2O/c1-50-42-25-23-38(48)27-40(42)46(30-34-15-7-3-8-16-34,31-35-17-9-4-10-18-35)44(50)29-45-47(32-36-19-11-5-12-20-36,33-37-21-13-6-14-22-37)41-28-39(49)24-26-43(41)51(45)2;1-34(2)28-20-27(39(40)41)16-18-30(28)37(3)32(34)21-33-35(22-24-11-7-5-8-12-24,23-25-13-9-6-10-14-25)29-19-26(36)15-17-31(29)38(33)4;1-32(22-23-11-5-4-6-12-23)30(21-26-19-17-25-14-8-10-16-28(25)33(26)2)34(3)29-20-18-24-13-7-9-15-27(24)31(29)32;1-28(18-20-9-5-4-6-10-20)26(17-22-14-15-23(31)19-29(22)2)30(3)25-16-13-21-11-7-8-12-24(21)27(25)28;1-5-14-22(2)16-10-6-7-11-17(16)23(3)20(22)15-21-24(4)18-12-8-9-13-19(18)25-21/h3-29H,30-33H2,1-2H3;5-21H,22-23H2,1-4H3;4-21H,22H2,1-3H3;4-17H,18-19H2,1-3H3;5-13,15H,1,14H2,2-4H3/q5*+1.

What are the key properties of 6-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-1-methyl-2H-pyridin-1-ium-3-one;1-benzyl-1,3-dimethyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[e]indole;(2E)-3,3-dibenzyl-5-chloro-2-[(3,3-dibenzyl-5-chloro-1-methylindol-1-ium-2-yl)methylidene]-1-methylindole;2-[(3,3-dibenzyl-5-chloro-1-methylindol-2-ylidene)methyl]-1,3,3-trimethyl-5-nitroindol-1-ium;2-[(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium?

6-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-1-methyl-2H-pyridin-1-ium-3-one;1-benzyl-1,3-dimethyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[e]indole;(2E)-3,3-dibenzyl-5-chloro-2-[(3,3-dibenzyl-5-chloro-1-methylindol-1-ium-2-yl)methylidene]-1-methylindole;2-[(3,3-dibenzyl-5-chloro-1-methylindol-2-ylidene)methyl]-1,3,3-trimethyl-5-nitroindol-1-ium;2-[(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium has a molecular weight of 2448.46 g/mol, XLogP of 35.50, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-1-methyl-2H-pyridin-1-ium-3-one;1-benzyl-1,3-dimethyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[e]indole;(2E)-3,3-dibenzyl-5-chloro-2-[(3,3-dibenzyl-5-chloro-1-methylindol-1-ium-2-yl)methylidene]-1-methylindole;2-[(3,3-dibenzyl-5-chloro-1-methylindol-2-ylidene)methyl]-1,3,3-trimethyl-5-nitroindol-1-ium;2-[(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium is sourced from PubChem (CID 159371739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).