(2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid

C41H54N3O3S+ — CID 157057537

About (2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid

(2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid (PubChem CID 157057537) has the molecular formula C41H54N3O3S+ and a molecular weight of 668.97 g/mol. Its IUPAC name is (2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid
• PubChem CID: 157057537
• Molecular Formula: C41H54N3O3S+
• Molecular Weight: 668.97 g/mol
• Exact Mass: 668.39
• IUPAC Name: (2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)C(=CC=C1CC/C(=C\C=C3\N(C(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)C1=[N+]1CCCCC1)N2C(C)C
• InChI: InChI=1S/C41H53N3O3S/c1-27(2)43-35-19-13-29(5)25-33(35)40(6,7)37(43)21-16-30-14-15-31(39(30)42-23-11-10-12-24-42)17-22-38-41(8,9)34-26-32(48(45,46)47)18-20-36(34)44(38)28(3)4/h13,16-22,25-28H,10-12,14-15,23-24H2,1-9H3/p+1
• InChIKey: SYRMLIXEDGIQTR-UHFFFAOYSA-O
• XLogP: 9.01
• TPSA: 63.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.97
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', '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 (2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid?

The IUPAC name of (2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid (CID 157057537) is (2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid?

The canonical SMILES for (2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid is Cc1ccc2c(c1)C(C)(C)C(=CC=C1CC/C(=C\C=C3\N(C(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)C1=[N+]1CCCCC1)N2C(C)C.

What is the InChIKey of (2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid?

The InChIKey is SYRMLIXEDGIQTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H53N3O3S/c1-27(2)43-35-19-13-29(5)25-33(35)40(6,7)37(43)21-16-30-14-15-31(39(30)42-23-11-10-12-24-42)17-22-38-41(8,9)34-26-32(48(45,46)47)18-20-36(34)44(38)28(3)4/h13,16-22,25-28H,10-12,14-15,23-24H2,1-9H3/p+1.

What are the key properties of (2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid?

(2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid has a molecular weight of 668.97 g/mol, XLogP of 9.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid is sourced from PubChem (CID 157057537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).