5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide

C130H128Br2N10O16 — CID 162053355

About 5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide

5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide (PubChem CID 162053355) has the molecular formula C130H128Br2N10O16 and a molecular weight of 2246.32 g/mol. Its IUPAC name is 5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide.

Molecular Properties

• Compound Name: 5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide
• PubChem CID: 162053355
• Molecular Formula: C130H128Br2N10O16
• Molecular Weight: 2246.32 g/mol
• Exact Mass: 2242.79
• IUPAC Name: 5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide
• SMILES: CC(=O)NCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CC(=O)NCCCN1/C(=C\C=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1.[Br-].[Br-].[H]/N=c1\ccc2c(-c3ccc(C(C)=O)cc3C(=O)O)c3ccc(N)cc3oc-2c1
• InChI: InChI=1S/C31H37N3O.C29H35N3O.C26H24N2O4.C22H16N2O4.C22H14O6.2BrH/c1-23(35)32-21-14-22-34-27-18-13-11-16-25(27)31(4,5)29(34)20-9-7-8-19-28-30(2,3)24-15-10-12-17-26(24)33(28)6;1-21(33)30-19-12-20-32-25-16-10-8-14-23(25)29(4,5)27(32)18-11-17-26-28(2,3)22-13-7-9-15-24(22)31(26)6;1-15(29)16-6-9-19(22(12-16)26(30)31)25-20-10-7-17(27(2)3)13-23(20)32-24-14-18(28(4)5)8-11-21(24)25;1-11(25)12-2-5-15(18(8-12)22(26)27)21-16-6-3-13(23)9-19(16)28-20-10-14(24)4-7-17(20)21;1-11(23)12-2-5-15(18(8-12)22(26)27)21-16-6-3-13(24)9-19(16)28-20-10-14(25)4-7-17(20)21;;/h7-13,15-20H,14,21-22H2,1-6H3;7-11,13-18H,12,19-20H2,1-6H3;6-14H,1-5H3;2-10,23H,24H2,1H3,(H,26,27);2-10,24H,1H3,(H,26,27);2*1H/b;;;23-13+
• InChIKey: QMHVEIACUUTCTF-MKFLSATNSA-N
• XLogP: 16.68
• TPSA: 369.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2246.32
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide?

The IUPAC name of 5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide (CID 162053355) is 5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide.

What is the SMILES notation for 5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide?

The canonical SMILES for 5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide is CC(=O)NCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CC(=O)NCCCN1/C(=C\C=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1.[Br-].[Br-].[H]/N=c1\ccc2c(-c3ccc(C(C)=O)cc3C(=O)O)c3ccc(N)cc3oc-2c1.

What is the InChIKey of 5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide?

The InChIKey is QMHVEIACUUTCTF-MKFLSATNSA-N. The full InChI is InChI=1S/C31H37N3O.C29H35N3O.C26H24N2O4.C22H16N2O4.C22H14O6.2BrH/c1-23(35)32-21-14-22-34-27-18-13-11-16-25(27)31(4,5)29(34)20-9-7-8-19-28-30(2,3)24-15-10-12-17-26(24)33(28)6;1-21(33)30-19-12-20-32-25-16-10-8-14-23(25)29(4,5)27(32)18-11-17-26-28(2,3)22-13-7-9-15-24(22)31(26)6;1-15(29)16-6-9-19(22(12-16)26(30)31)25-20-10-7-17(27(2)3)13-23(20)32-24-14-18(28(4)5)8-11-21(24)25;1-11(25)12-2-5-15(18(8-12)22(26)27)21-16-6-3-13(23)9-19(16)28-20-10-14(24)4-7-17(20)21;1-11(23)12-2-5-15(18(8-12)22(26)27)21-16-6-3-13(24)9-19(16)28-20-10-14(25)4-7-17(20)21;;/h7-13,15-20H,14,21-22H2,1-6H3;7-11,13-18H,12,19-20H2,1-6H3;6-14H,1-5H3;2-10,23H,24H2,1H3,(H,26,27);2-10,24H,1H3,(H,26,27);2*1H/b;;;23-13+;;;.

What are the key properties of 5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide?

5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide has a molecular weight of 2246.32 g/mol, XLogP of 16.68, 23 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide is sourced from PubChem (CID 162053355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).