[(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium

C36H45N2O6S+ — CID 135537027

About [(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium

[(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium (PubChem CID 135537027) has the molecular formula C36H45N2O6S+ and a molecular weight of 633.83 g/mol. Its IUPAC name is [(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium
• PubChem CID: 135537027
• Molecular Formula: C36H45N2O6S+
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.30
• IUPAC Name: [(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium
• SMILES: CC[N+](CC)=c1ccc2cc3c(oc-2c1)/C(=C/C=C1/N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)CCCC3
• InChI: InChI=1S/C36H44N2O6S/c1-5-37(6-2)28-17-15-26-22-27-13-10-9-12-25(35(27)44-32(26)23-28)16-20-33-36(3,4)30-24-29(45(41,42)43)18-19-31(30)38(33)21-11-7-8-14-34(39)40/h15-20,22-24H,5-14,21H2,1-4H3,(H-,39,40,41,42,43)/p+1
• InChIKey: VECYIASMFQSXIK-UHFFFAOYSA-O
• XLogP: 6.88
• TPSA: 111.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium?

The IUPAC name of [(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium (CID 135537027) is [(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium.

What is the SMILES notation for [(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium?

The canonical SMILES for [(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium is CC[N+](CC)=c1ccc2cc3c(oc-2c1)/C(=C/C=C1/N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)CCCC3.

What is the InChIKey of [(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium?

The InChIKey is VECYIASMFQSXIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H44N2O6S/c1-5-37(6-2)28-17-15-26-22-27-13-10-9-12-25(35(27)44-32(26)23-28)16-20-33-36(3,4)30-24-29(45(41,42)43)18-19-31(30)38(33)21-11-7-8-14-34(39)40/h15-20,22-24H,5-14,21H2,1-4H3,(H-,39,40,41,42,43)/p+1.

What are the key properties of [(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium?

[(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium has a molecular weight of 633.83 g/mol, XLogP of 6.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium is sourced from PubChem (CID 135537027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).