2-[(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-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate

C38H48N2O6S — CID 10122450

About 2-[(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-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate

2-[(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-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate (PubChem CID 10122450) has the molecular formula C38H48N2O6S and a molecular weight of 660.88 g/mol. Its IUPAC name is 2-[(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-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[(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-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate
• PubChem CID: 10122450
• Molecular Formula: C38H48N2O6S
• Molecular Weight: 660.88 g/mol
• Exact Mass: 660.32
• IUPAC Name: 2-[(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-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate
• SMILES: CC(C)(C)C1=C/C(=C\C=C\C2[NH+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)c2cc3c4c(c2O1)CCCN4CCC3
• InChI: InChI=1S/C38H48N2O6S/c1-37(2,3)33-23-25(29-22-26-13-10-19-39-20-11-14-28(35(26)39)36(29)46-33)12-9-15-32-38(4,5)30-24-27(47(43,44)45)17-18-31(30)40(32)21-8-6-7-16-34(41)42/h9,12,15,17-18,22-24,32H,6-8,10-11,13-14,16,19-21H2,1-5H3,(H,41,42)(H,43,44,45)/b15-9+,25-12+
• InChIKey: JAMMQVDBPSLAEZ-WUMXHGOPSA-N
• XLogP: 6.07
• TPSA: 111.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.88
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(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-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate?

The IUPAC name of 2-[(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-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate (CID 10122450) is 2-[(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-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate.

What is the SMILES notation for 2-[(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-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate?

The canonical SMILES for 2-[(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-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate is CC(C)(C)C1=C/C(=C\C=C\C2[NH+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)c2cc3c4c(c2O1)CCCN4CCC3.

What is the InChIKey of 2-[(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-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate?

The InChIKey is JAMMQVDBPSLAEZ-WUMXHGOPSA-N. The full InChI is InChI=1S/C38H48N2O6S/c1-37(2,3)33-23-25(29-22-26-13-10-19-39-20-11-14-28(35(26)39)36(29)46-33)12-9-15-32-38(4,5)30-24-27(47(43,44)45)17-18-31(30)40(32)21-8-6-7-16-34(41)42/h9,12,15,17-18,22-24,32H,6-8,10-11,13-14,16,19-21H2,1-5H3,(H,41,42)(H,43,44,45)/b15-9+,25-12+.

What are the key properties of 2-[(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-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate?

2-[(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-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate has a molecular weight of 660.88 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(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-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate is sourced from PubChem (CID 10122450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).