sodium;carbon dioxide;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylic acid;4-ethylbenzene-1,2-diamine;ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate;methane;2-nitroterephthalic acid;2-piperidin-1-ylethanamine;hydroxide

C73H72N15NaO21 — CID 158573428

About sodium;carbon dioxide;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylic acid;4-ethylbenzene-1,2-diamine;ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate;methane;2-nitroterephthalic acid;2-piperidin-1-ylethanamine;hydroxide

sodium;carbon dioxide;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylic acid;4-ethylbenzene-1,2-diamine;ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate;methane;2-nitroterephthalic acid;2-piperidin-1-ylethanamine;hydroxide (PubChem CID 158573428) has the molecular formula C73H72N15NaO21 and a molecular weight of 1518.45 g/mol. Its IUPAC name is sodium;carbon dioxide;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylic acid;4-ethylbenzene-1,2-diamine;ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate;methane;2-nitroterephthalic acid;2-piperidin-1-ylethanamine;hydroxide.

Molecular Properties

• Compound Name: sodium;carbon dioxide;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylic acid;4-ethylbenzene-1,2-diamine;ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate;methane;2-nitroterephthalic acid;2-piperidin-1-ylethanamine;hydroxide
• PubChem CID: 158573428
• Molecular Formula: C73H72N15NaO21
• Molecular Weight: 1518.45 g/mol
• Exact Mass: 1517.49
• IUPAC Name: sodium;carbon dioxide;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylic acid;4-ethylbenzene-1,2-diamine;ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate;methane;2-nitroterephthalic acid;2-piperidin-1-ylethanamine;hydroxide
• SMILES: C.CCOC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)OCC)cc5[nH]4)c([N+](=O)[O-])c3)[nH]c2c1.CCc1ccc(N)c(N)c1.NCCN1CCCCC1.O=C(O)c1ccc(C(=O)O)c([N+](=O)[O-])c1.O=C(O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)O)cc5[nH]4)c([N+](=O)[O-])c3)[nH]c2c1.O=C=O.[Na+].[OH-]
• InChI: InChI=1S/C26H21N5O6.C22H13N5O6.C8H12N2.C8H5NO6.C7H16N2.CO2.CH4.Na.H2O/c1-3-36-25(32)15-6-9-18-20(11-15)29-23(27-18)14-5-8-17(22(13-14)31(34)35)24-28-19-10-7-16(12-21(19)30-24)26(33)37-4-2;28-21(29)11-2-5-14-16(7-11)25-19(23-14)10-1-4-13(18(9-10)27(32)33)20-24-15-6-3-12(22(30)31)8-17(15)26-20;1-2-6-3-4-7(9)8(10)5-6;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;8-4-7-9-5-2-1-3-6-9;2-1-3;;;/h5-13H,3-4H2,1-2H3,(H,27,29)(H,28,30);1-9H,(H,23,25)(H,24,26)(H,28,29)(H,30,31);3-5H,2,9-10H2,1H3;1-3H,(H,10,11)(H,12,13);1-8H2;;1H4;;1H2/q;;;;;;;+1;/p-1
• InChIKey: HSJBMIDRCYPKRG-UHFFFAOYSA-M
• XLogP: 8.83
• TPSA: 591.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1518.45
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 sodium;carbon dioxide;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylic acid;4-ethylbenzene-1,2-diamine;ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate;methane;2-nitroterephthalic acid;2-piperidin-1-ylethanamine;hydroxide?

The IUPAC name of sodium;carbon dioxide;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylic acid;4-ethylbenzene-1,2-diamine;ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate;methane;2-nitroterephthalic acid;2-piperidin-1-ylethanamine;hydroxide (CID 158573428) is sodium;carbon dioxide;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylic acid;4-ethylbenzene-1,2-diamine;ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate;methane;2-nitroterephthalic acid;2-piperidin-1-ylethanamine;hydroxide.

What is the SMILES notation for sodium;carbon dioxide;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylic acid;4-ethylbenzene-1,2-diamine;ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate;methane;2-nitroterephthalic acid;2-piperidin-1-ylethanamine;hydroxide?

The canonical SMILES for sodium;carbon dioxide;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylic acid;4-ethylbenzene-1,2-diamine;ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate;methane;2-nitroterephthalic acid;2-piperidin-1-ylethanamine;hydroxide is C.CCOC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)OCC)cc5[nH]4)c([N+](=O)[O-])c3)[nH]c2c1.CCc1ccc(N)c(N)c1.NCCN1CCCCC1.O=C(O)c1ccc(C(=O)O)c([N+](=O)[O-])c1.O=C(O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)O)cc5[nH]4)c([N+](=O)[O-])c3)[nH]c2c1.O=C=O.[Na+].[OH-].

What is the InChIKey of sodium;carbon dioxide;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylic acid;4-ethylbenzene-1,2-diamine;ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate;methane;2-nitroterephthalic acid;2-piperidin-1-ylethanamine;hydroxide?

The InChIKey is HSJBMIDRCYPKRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21N5O6.C22H13N5O6.C8H12N2.C8H5NO6.C7H16N2.CO2.CH4.Na.H2O/c1-3-36-25(32)15-6-9-18-20(11-15)29-23(27-18)14-5-8-17(22(13-14)31(34)35)24-28-19-10-7-16(12-21(19)30-24)26(33)37-4-2;28-21(29)11-2-5-14-16(7-11)25-19(23-14)10-1-4-13(18(9-10)27(32)33)20-24-15-6-3-12(22(30)31)8-17(15)26-20;1-2-6-3-4-7(9)8(10)5-6;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;8-4-7-9-5-2-1-3-6-9;2-1-3;;;/h5-13H,3-4H2,1-2H3,(H,27,29)(H,28,30);1-9H,(H,23,25)(H,24,26)(H,28,29)(H,30,31);3-5H,2,9-10H2,1H3;1-3H,(H,10,11)(H,12,13);1-8H2;;1H4;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of sodium;carbon dioxide;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylic acid;4-ethylbenzene-1,2-diamine;ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate;methane;2-nitroterephthalic acid;2-piperidin-1-ylethanamine;hydroxide?

sodium;carbon dioxide;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylic acid;4-ethylbenzene-1,2-diamine;ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate;methane;2-nitroterephthalic acid;2-piperidin-1-ylethanamine;hydroxide has a molecular weight of 1518.45 g/mol, XLogP of 8.83, 18 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;carbon dioxide;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylic acid;4-ethylbenzene-1,2-diamine;ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate;methane;2-nitroterephthalic acid;2-piperidin-1-ylethanamine;hydroxide is sourced from PubChem (CID 158573428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).