1-(5-formyloxypentyl)-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-3-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide

C78H101N5O11S+2 — CID 160654202

About 1-(5-formyloxypentyl)-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-3-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide

1-(5-formyloxypentyl)-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-3-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide (PubChem CID 160654202) has the molecular formula C78H101N5O11S+2 and a molecular weight of 1316.76 g/mol. Its IUPAC name is 1-(5-formyloxypentyl)-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-3-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide.

Molecular Properties

• Compound Name: 1-(5-formyloxypentyl)-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-3-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide
• PubChem CID: 160654202
• Molecular Formula: C78H101N5O11S+2
• Molecular Weight: 1316.76 g/mol
• Exact Mass: 1315.72
• IUPAC Name: 1-(5-formyloxypentyl)-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-3-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide
• SMILES: CC1=[N+](CCCNC(=O)C2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c2ccc(C)cc2C1(C)C.Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC1=[N+](CCCCCOC=O)c3ccc(S(=O)(=O)O)cc3C1(C)C)N2CCCNC(=O)C1Cc2c(C)c(O)c(C)c(C)c2OC1C
• InChI: InChI=1S/C49H61N3O8S.C29H38N2O3/c1-31-19-21-41-39(27-31)48(6,7)43(52(41)25-16-23-50-47(55)38-29-37-34(4)45(54)32(2)33(3)46(37)60-35(38)5)17-12-10-13-18-44-49(8,9)40-28-36(61(56,57)58)20-22-42(40)51(44)24-14-11-15-26-59-30-53;1-17-10-11-24-23(16-17)28(6,7)21(5)31(24)15-9-14-30-27(33)29(8)13-12-22-20(4)25(32)18(2)19(3)26(22)34-29/h10,12-13,17-22,27-28,30,35,38H,11,14-16,23-26,29H2,1-9H3,(H2-,50,54,55,56,57,58);10-11,16H,9,12-15H2,1-8H3,(H-,30,32,33)/p+2
• InChIKey: NRLWSIJEDATPIQ-UHFFFAOYSA-P
• XLogP: 13.84
• TPSA: 207.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.76
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-formyloxypentyl)-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-3-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide?

The IUPAC name of 1-(5-formyloxypentyl)-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-3-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide (CID 160654202) is 1-(5-formyloxypentyl)-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-3-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide.

What is the SMILES notation for 1-(5-formyloxypentyl)-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-3-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide?

The canonical SMILES for 1-(5-formyloxypentyl)-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-3-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide is CC1=[N+](CCCNC(=O)C2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c2ccc(C)cc2C1(C)C.Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC1=[N+](CCCCCOC=O)c3ccc(S(=O)(=O)O)cc3C1(C)C)N2CCCNC(=O)C1Cc2c(C)c(O)c(C)c(C)c2OC1C.

What is the InChIKey of 1-(5-formyloxypentyl)-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-3-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide?

The InChIKey is NRLWSIJEDATPIQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C49H61N3O8S.C29H38N2O3/c1-31-19-21-41-39(27-31)48(6,7)43(52(41)25-16-23-50-47(55)38-29-37-34(4)45(54)32(2)33(3)46(37)60-35(38)5)17-12-10-13-18-44-49(8,9)40-28-36(61(56,57)58)20-22-42(40)51(44)24-14-11-15-26-59-30-53;1-17-10-11-24-23(16-17)28(6,7)21(5)31(24)15-9-14-30-27(33)29(8)13-12-22-20(4)25(32)18(2)19(3)26(22)34-29/h10,12-13,17-22,27-28,30,35,38H,11,14-16,23-26,29H2,1-9H3,(H2-,50,54,55,56,57,58);10-11,16H,9,12-15H2,1-8H3,(H-,30,32,33)/p+2.

What are the key properties of 1-(5-formyloxypentyl)-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-3-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide?

1-(5-formyloxypentyl)-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-3-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide has a molecular weight of 1316.76 g/mol, XLogP of 13.84, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-formyloxypentyl)-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-3-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide is sourced from PubChem (CID 160654202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).