3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid

C143H126BrN9O18SSe+4 — CID 157199816

About 3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid

3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid (PubChem CID 157199816) has the molecular formula C143H126BrN9O18SSe+4 and a molecular weight of 2449.56 g/mol. Its IUPAC name is 3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid
• PubChem CID: 157199816
• Molecular Formula: C143H126BrN9O18SSe+4
• Molecular Weight: 2449.56 g/mol
• Exact Mass: 2447.73
• IUPAC Name: 3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid
• SMILES: C/C(=C1/Oc2c(ccc3ccccc23)N1CCC(=O)O)c1sc2c3ccccc3c3ccccc3c2[n+]1CCC(=O)O.C/C=C(\Br)CC1(C)C(=Cc2[se]c3ccccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=Cc2oc3ccccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(C=C2N(CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(C)Cc2ccccc2)=[N+](CCC(=O)O)c2ccc(C#N)cc21
• InChI: InChI=1S/C42H37N3O4.C35H31BrN2O4Se.C34H26N2O5S.C32H28N2O5/c1-41(2)33-23-28(26-43)17-18-34(33)44(21-19-37(46)47)35(41)24-36-42(3,25-27-11-5-4-6-12-27)39-31-15-9-7-13-29(31)30-14-8-10-16-32(30)40(39)45(36)22-20-38(48)49;1-3-22(36)21-35(2)29(20-30-37(18-16-31(39)40)27-14-8-9-15-28(27)43-30)38(19-17-32(41)42)34-26-13-7-5-11-24(26)23-10-4-6-12-25(23)33(34)35;1-20(33-35(18-16-28(37)38)27-15-14-21-8-2-3-9-22(21)31(27)41-33)34-36(19-17-29(39)40)30-25-12-6-4-10-23(25)24-11-5-7-13-26(24)32(30)42-34;1-32(2)26(19-27-33(17-15-28(35)36)24-13-7-8-14-25(24)39-27)34(18-16-29(37)38)31-23-12-6-4-10-21(23)20-9-3-5-11-22(20)30(31)32/h4-18,23-24H,19-22,25H2,1-3H3,(H-,46,47,48,49);3-15,20H,16-19,21H2,1-2H3,(H-,39,40,41,42);2-15H,16-19H2,1H3,(H-,37,38,39,40);3-14,19H,15-18H2,1-2H3,(H-,35,36,37,38)/p+4/b;22-3-
• InChIKey: AQRCKPGCWZUEFH-MHAGZOTRSA-R
• XLogP: 28.64
• TPSA: 372.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2449.56
LogP ≤ 5	28.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid?

The IUPAC name of 3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid (CID 157199816) is 3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid.

What is the SMILES notation for 3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid?

The canonical SMILES for 3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid is C/C(=C1/Oc2c(ccc3ccccc23)N1CCC(=O)O)c1sc2c3ccccc3c3ccccc3c2[n+]1CCC(=O)O.C/C=C(\Br)CC1(C)C(=Cc2[se]c3ccccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=Cc2oc3ccccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(C=C2N(CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(C)Cc2ccccc2)=[N+](CCC(=O)O)c2ccc(C#N)cc21.

What is the InChIKey of 3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid?

The InChIKey is AQRCKPGCWZUEFH-MHAGZOTRSA-R. The full InChI is InChI=1S/C42H37N3O4.C35H31BrN2O4Se.C34H26N2O5S.C32H28N2O5/c1-41(2)33-23-28(26-43)17-18-34(33)44(21-19-37(46)47)35(41)24-36-42(3,25-27-11-5-4-6-12-27)39-31-15-9-7-13-29(31)30-14-8-10-16-32(30)40(39)45(36)22-20-38(48)49;1-3-22(36)21-35(2)29(20-30-37(18-16-31(39)40)27-14-8-9-15-28(27)43-30)38(19-17-32(41)42)34-26-13-7-5-11-24(26)23-10-4-6-12-25(23)33(34)35;1-20(33-35(18-16-28(37)38)27-15-14-21-8-2-3-9-22(21)31(27)41-33)34-36(19-17-29(39)40)30-25-12-6-4-10-23(25)24-11-5-7-13-26(24)32(30)42-34;1-32(2)26(19-27-33(17-15-28(35)36)24-13-7-8-14-25(24)39-27)34(18-16-29(37)38)31-23-12-6-4-10-21(23)20-9-3-5-11-22(20)30(31)32/h4-18,23-24H,19-22,25H2,1-3H3,(H-,46,47,48,49);3-15,20H,16-19,21H2,1-2H3,(H-,39,40,41,42);2-15H,16-19H2,1H3,(H-,37,38,39,40);3-14,19H,15-18H2,1-2H3,(H-,35,36,37,38)/p+4/b;22-3-;;.

What are the key properties of 3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid?

3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid has a molecular weight of 2449.56 g/mol, XLogP of 28.64, 32 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 157199816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).