(2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide

C45H46N5O2+ — CID 170010999

About (2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide

(2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide (PubChem CID 170010999) has the molecular formula C45H46N5O2+ and a molecular weight of 688.90 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide
• PubChem CID: 170010999
• Molecular Formula: C45H46N5O2+
• Molecular Weight: 688.90 g/mol
• Exact Mass: 688.36
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide
• SMILES: CN1/C(=C/C=C2\CCC(/C=C/C3=[N+](C)c4ccc(C(N)=O)cc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2cc(C(N)=O)ccc21
• InChI: InChI=1S/C45H45N5O2/c1-44(2)35-27-31(42(46)51)19-23-37(35)48(5)39(44)25-21-29-17-18-30(41(29)50(33-13-9-7-10-14-33)34-15-11-8-12-16-34)22-26-40-45(3,4)36-28-32(43(47)52)20-24-38(36)49(40)6/h7-16,19-28H,17-18H2,1-6H3,(H3-,46,47,51,52)/p+1
• InChIKey: IGRPJARYRAASFP-UHFFFAOYSA-O
• XLogP: 8.57
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.90
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide (CID 170010999) is (2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide is CN1/C(=C/C=C2\CCC(/C=C/C3=[N+](C)c4ccc(C(N)=O)cc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2cc(C(N)=O)ccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide?

The InChIKey is IGRPJARYRAASFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H45N5O2/c1-44(2)35-27-31(42(46)51)19-23-37(35)48(5)39(44)25-21-29-17-18-30(41(29)50(33-13-9-7-10-14-33)34-15-11-8-12-16-34)22-26-40-45(3,4)36-28-32(43(47)52)20-24-38(36)49(40)6/h7-16,19-28H,17-18H2,1-6H3,(H3-,46,47,51,52)/p+1.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide?

(2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide has a molecular weight of 688.90 g/mol, XLogP of 8.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide is sourced from PubChem (CID 170010999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).