5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid

C38H50N3O8S+ — CID 135475806

About 5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid

5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid (PubChem CID 135475806) has the molecular formula C38H50N3O8S+ and a molecular weight of 708.90 g/mol. Its IUPAC name is 5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid.

Molecular Properties

• Compound Name: 5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid
• PubChem CID: 135475806
• Molecular Formula: C38H50N3O8S+
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.33
• IUPAC Name: 5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid
• SMILES: CC(C)(C)C1=C/C(=C\C=C\C2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)CC(S(=O)(=O)O)C2(C)C)c2cc3c4c(c2O1)CCCN4CCC3
• InChI: InChI=1S/C38H49N3O8S/c1-37(2,3)30-23-25(28-22-26-13-10-20-39-21-11-14-27(35(26)39)36(28)48-30)12-9-15-29-38(4,5)31(50(45,46)47)24-40(29)19-8-6-7-16-34(44)49-41-32(42)17-18-33(41)43/h9,12,15,22-23,31H,6-8,10-11,13-14,16-21,24H2,1-5H3/p+1
• InChIKey: BTDZXAIZJXGYRJ-UHFFFAOYSA-O
• XLogP: 5.56
• TPSA: 133.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.90
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'phthalimide', '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 5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid?

The IUPAC name of 5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid (CID 135475806) is 5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid.

What is the SMILES notation for 5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid?

The canonical SMILES for 5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid is CC(C)(C)C1=C/C(=C\C=C\C2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)CC(S(=O)(=O)O)C2(C)C)c2cc3c4c(c2O1)CCCN4CCC3.

What is the InChIKey of 5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid?

The InChIKey is BTDZXAIZJXGYRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H49N3O8S/c1-37(2,3)30-23-25(28-22-26-13-10-20-39-21-11-14-27(35(26)39)36(28)48-30)12-9-15-29-38(4,5)31(50(45,46)47)24-40(29)19-8-6-7-16-34(44)49-41-32(42)17-18-33(41)43/h9,12,15,22-23,31H,6-8,10-11,13-14,16-21,24H2,1-5H3/p+1.

What are the key properties of 5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid?

5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid has a molecular weight of 708.90 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid is sourced from PubChem (CID 135475806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).