2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid

C45H48N3O4+ — CID 173496247

About 2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid

2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid (PubChem CID 173496247) has the molecular formula C45H48N3O4+ and a molecular weight of 694.90 g/mol. Its IUPAC name is 2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
• PubChem CID: 173496247
• Molecular Formula: C45H48N3O4+
• Molecular Weight: 694.90 g/mol
• Exact Mass: 694.36
• IUPAC Name: 2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
• SMILES: C=C1N(C)c2cc3c(cc2C1(C)C)-c1cc2c(cc1C3(C)C)N(C)/C(=C\C1=C(OC)/C(=C\C3=[N+](C)c4ccc(C(=O)O)cc4C3(C)C)C1=O)C2(C)C
• InChI: InChI=1S/C45H47N3O4/c1-23-42(2,3)32-17-25-26-18-33-36(22-30(26)43(4,5)29(25)21-35(32)46(23)10)48(12)38(45(33,8)9)20-28-39(49)27(40(28)52-13)19-37-44(6,7)31-16-24(41(50)51)14-15-34(31)47(37)11/h14-22H,1H2,2-13H3/p+1
• InChIKey: MLLCASKXLIFUBI-UHFFFAOYSA-O
• XLogP: 8.66
• TPSA: 73.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.90
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?

The IUPAC name of 2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid (CID 173496247) is 2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid.

What is the SMILES notation for 2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?

The canonical SMILES for 2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid is C=C1N(C)c2cc3c(cc2C1(C)C)-c1cc2c(cc1C3(C)C)N(C)/C(=C\C1=C(OC)/C(=C\C3=[N+](C)c4ccc(C(=O)O)cc4C3(C)C)C1=O)C2(C)C.

What is the InChIKey of 2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?

The InChIKey is MLLCASKXLIFUBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H47N3O4/c1-23-42(2,3)32-17-25-26-18-33-36(22-30(26)43(4,5)29(25)21-35(32)46(23)10)48(12)38(45(33,8)9)20-28-39(49)27(40(28)52-13)19-37-44(6,7)31-16-24(41(50)51)14-15-34(31)47(37)11/h14-22H,1H2,2-13H3/p+1.

What are the key properties of 2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?

2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid has a molecular weight of 694.90 g/mol, XLogP of 8.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid is sourced from PubChem (CID 173496247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).