2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid

C184H243N16O23+3 — CID 158720940

About 2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid

2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid (PubChem CID 158720940) has the molecular formula C184H243N16O23+3 and a molecular weight of 3047.06 g/mol. Its IUPAC name is 2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid
• PubChem CID: 158720940
• Molecular Formula: C184H243N16O23+3
• Molecular Weight: 3047.06 g/mol
• Exact Mass: 3044.83
• IUPAC Name: 2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid
• SMILES: CC(=O)NCCOCC(=O)NC(CCCCCC(=O)CCCCCN1C(=CC=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(=O)NCCc1ccc(O)cc1.CC(C)(C)OC(=O)NC(CCCCN)C(=O)O.CN(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)CCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCc3ccc(O)cc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)CCCCCC(NC(=O)OC(C)(C)C)C(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C53H69N5O6.C52H68N4O5.C44H59N3O5.C24H22N2O3.C11H22N2O4/c1-39(59)54-35-37-64-38-50(62)56-45(51(63)55-34-33-40-29-31-42(61)32-30-40)24-12-7-10-20-41(60)21-11-9-19-36-58-47-26-18-16-23-44(47)53(4,5)49(58)28-14-8-13-27-48-52(2,3)43-22-15-17-25-46(43)57(48)6;1-50(2,3)61-49(60)54-43(48(59)53-36-35-38-31-33-40(58)34-32-38)26-14-9-12-22-39(57)23-13-11-21-37-56-45-28-20-18-25-42(45)52(6,7)47(56)30-16-10-15-29-46-51(4,5)41-24-17-19-27-44(41)55(46)8;1-42(2,3)52-41(51)45-35(40(49)50)26-14-9-12-22-32(48)23-13-11-21-31-47-37-28-20-18-25-34(37)44(6,7)39(47)30-16-10-15-29-38-43(4,5)33-24-17-19-27-36(33)46(38)8;1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;1-11(2,3)17-10(16)13-8(9(14)15)6-4-5-7-12/h8,13-18,22-23,25-32,45H,7,9-12,19-21,24,33-38H2,1-6H3,(H3-,54,55,56,59,61,62,63);10,15-20,24-25,27-34,43H,9,11-14,21-23,26,35-37H2,1-8H3,(H2-,53,54,58,59,60);10,15-20,24-25,27-30,35H,9,11-14,21-23,26,31H2,1-8H3,(H-,45,49,50,51);5-14H,1-4H3;8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15)/p+3
• InChIKey: IJXDMYUHCQVQJP-UHFFFAOYSA-Q
• XLogP: 32.10
• TPSA: 511.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 71
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3047.06
LogP ≤ 5	32.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid?

The IUPAC name of 2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid (CID 158720940) is 2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid.

What is the SMILES notation for 2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid?

The canonical SMILES for 2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid is CC(=O)NCCOCC(=O)NC(CCCCCC(=O)CCCCCN1C(=CC=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(=O)NCCc1ccc(O)cc1.CC(C)(C)OC(=O)NC(CCCCN)C(=O)O.CN(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)CCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCc3ccc(O)cc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)CCCCCC(NC(=O)OC(C)(C)C)C(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid?

The InChIKey is IJXDMYUHCQVQJP-UHFFFAOYSA-Q. The full InChI is InChI=1S/C53H69N5O6.C52H68N4O5.C44H59N3O5.C24H22N2O3.C11H22N2O4/c1-39(59)54-35-37-64-38-50(62)56-45(51(63)55-34-33-40-29-31-42(61)32-30-40)24-12-7-10-20-41(60)21-11-9-19-36-58-47-26-18-16-23-44(47)53(4,5)49(58)28-14-8-13-27-48-52(2,3)43-22-15-17-25-46(43)57(48)6;1-50(2,3)61-49(60)54-43(48(59)53-36-35-38-31-33-40(58)34-32-38)26-14-9-12-22-39(57)23-13-11-21-37-56-45-28-20-18-25-42(45)52(6,7)47(56)30-16-10-15-29-46-51(4,5)41-24-17-19-27-44(41)55(46)8;1-42(2,3)52-41(51)45-35(40(49)50)26-14-9-12-22-32(48)23-13-11-21-31-47-37-28-20-18-25-34(37)44(6,7)39(47)30-16-10-15-29-38-43(4,5)33-24-17-19-27-36(33)46(38)8;1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;1-11(2,3)17-10(16)13-8(9(14)15)6-4-5-7-12/h8,13-18,22-23,25-32,45H,7,9-12,19-21,24,33-38H2,1-6H3,(H3-,54,55,56,59,61,62,63);10,15-20,24-25,27-34,43H,9,11-14,21-23,26,35-37H2,1-8H3,(H2-,53,54,58,59,60);10,15-20,24-25,27-30,35H,9,11-14,21-23,26,31H2,1-8H3,(H-,45,49,50,51);5-14H,1-4H3;8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15)/p+3.

What are the key properties of 2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid?

2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid has a molecular weight of 3047.06 g/mol, XLogP of 32.10, 71 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid is sourced from PubChem (CID 158720940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).