4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate

C43H50F4N2O6S — CID 173123572

About 4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate

4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate (PubChem CID 173123572) has the molecular formula C43H50F4N2O6S and a molecular weight of 798.94 g/mol. Its IUPAC name is 4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate
• PubChem CID: 173123572
• Molecular Formula: C43H50F4N2O6S
• Molecular Weight: 798.94 g/mol
• Exact Mass: 798.33
• IUPAC Name: 4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate
• SMILES: CC(C)(C)C1=CC(=CC=C/C=C/C2=[N+](CCCCCC(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS(=O)(=O)[O-])c2cc3c4c(c2O1)CCCN4CCC3
• InChI: InChI=1S/C43H50F4N2O6S/c1-42(2,3)32-26-27(30-25-28-16-13-21-48-22-14-17-29(39(28)48)41(30)55-32)15-7-5-8-18-31-43(4,20-10-12-24-56(52,53)54)34-35(44)36(45)37(46)38(47)40(34)49(31)23-11-6-9-19-33(50)51/h5,7-8,15,18,25-26H,6,9-14,16-17,19-24H2,1-4H3,(H-,50,51,52,53,54)
• InChIKey: XVWNHHKILWUSOJ-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate (CID 173123572) is 4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate is CC(C)(C)C1=CC(=CC=C/C=C/C2=[N+](CCCCCC(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS(=O)(=O)[O-])c2cc3c4c(c2O1)CCCN4CCC3.

What is the InChIKey of 4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate?

The InChIKey is XVWNHHKILWUSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F4N2O6S/c1-42(2,3)32-26-27(30-25-28-16-13-21-48-22-14-17-29(39(28)48)41(30)55-32)15-7-5-8-18-31-43(4,20-10-12-24-56(52,53)54)34-35(44)36(45)37(46)38(47)40(34)49(31)23-11-6-9-19-33(50)51/h5,7-8,15,18,25-26H,6,9-14,16-17,19-24H2,1-4H3,(H-,50,51,52,53,54).

What are the key properties of 4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate?

4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate has a molecular weight of 798.94 g/mol, XLogP of 9.18, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 173123572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).