[(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium

C41H52N3O10S2+ — CID 59783084

About [(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium

[(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium (PubChem CID 59783084) has the molecular formula C41H52N3O10S2+ and a molecular weight of 811.01 g/mol. Its IUPAC name is [(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium.

Molecular Properties

• Compound Name: [(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium
• PubChem CID: 59783084
• Molecular Formula: C41H52N3O10S2+
• Molecular Weight: 811.01 g/mol
• Exact Mass: 810.31
• IUPAC Name: [(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium
• SMILES: CC[N+](CC)=C1/C(=C/C=C2\N(CCCS(=O)(=O)O)c3ccc(C(=O)O)cc3C2(C)C)CC/C1=C\C=C1/N(CCCS(=O)(=O)O)c2ccc(C(=O)O)cc2C1(C)C
• InChI: InChI=1S/C41H51N3O10S2/c1-7-42(8-2)37-27(15-19-35-40(3,4)31-25-29(38(45)46)13-17-33(31)43(35)21-9-23-55(49,50)51)11-12-28(37)16-20-36-41(5,6)32-26-30(39(47)48)14-18-34(32)44(36)22-10-24-56(52,53)54/h13-20,25-26H,7-12,21-24H2,1-6H3,(H3-,45,46,47,48,49,50,51,52,53,54)/p+1
• InChIKey: VKCMLLDURMGGEQ-UHFFFAOYSA-O
• XLogP: 6.44
• TPSA: 192.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.01
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium?

The IUPAC name of [(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium (CID 59783084) is [(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium.

What is the SMILES notation for [(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium?

The canonical SMILES for [(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium is CC[N+](CC)=C1/C(=C/C=C2\N(CCCS(=O)(=O)O)c3ccc(C(=O)O)cc3C2(C)C)CC/C1=C\C=C1/N(CCCS(=O)(=O)O)c2ccc(C(=O)O)cc2C1(C)C.

What is the InChIKey of [(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium?

The InChIKey is VKCMLLDURMGGEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H51N3O10S2/c1-7-42(8-2)37-27(15-19-35-40(3,4)31-25-29(38(45)46)13-17-33(31)43(35)21-9-23-55(49,50)51)11-12-28(37)16-20-36-41(5,6)32-26-30(39(47)48)14-18-34(32)44(36)22-10-24-56(52,53)54/h13-20,25-26H,7-12,21-24H2,1-6H3,(H3-,45,46,47,48,49,50,51,52,53,54)/p+1.

What are the key properties of [(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium?

[(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium has a molecular weight of 811.01 g/mol, XLogP of 6.44, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium is sourced from PubChem (CID 59783084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).