(5Z)-2-[5-(dihexylamino)thiophen-2-yl]-5-(5-dihexylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate

C37H56N2O3S2 — CID 169320374

About (5Z)-2-[5-(dihexylamino)thiophen-2-yl]-5-(5-dihexylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate

(5Z)-2-[5-(dihexylamino)thiophen-2-yl]-5-(5-dihexylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate (PubChem CID 169320374) has the molecular formula C37H56N2O3S2 and a molecular weight of 641.00 g/mol. Its IUPAC name is (5Z)-2-[5-(dihexylamino)thiophen-2-yl]-5-(5-dihexylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate.

Molecular Properties

• Compound Name: (5Z)-2-[5-(dihexylamino)thiophen-2-yl]-5-(5-dihexylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate
• PubChem CID: 169320374
• Molecular Formula: C37H56N2O3S2
• Molecular Weight: 641.00 g/mol
• Exact Mass: 640.37
• IUPAC Name: (5Z)-2-[5-(dihexylamino)thiophen-2-yl]-5-(5-dihexylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate
• SMILES: CCCCCCN(CCCCCC)c1ccc(C2=C([O-])/C(=C3\C=CC(=[N+](CCCCCC)CCCCCC)S3)C(=O)C2=O)s1
• InChI: InChI=1S/C37H56N2O3S2/c1-5-9-13-17-25-38(26-18-14-10-6-2)31-23-21-29(43-31)33-35(40)34(37(42)36(33)41)30-22-24-32(44-30)39(27-19-15-11-7-3)28-20-16-12-8-4/h21-24H,5-20,25-28H2,1-4H3
• InChIKey: HHOLOOOGHVWBQK-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 63.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.00
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[5-(dihexylamino)thiophen-2-yl]-5-(5-dihexylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate?

The IUPAC name of (5Z)-2-[5-(dihexylamino)thiophen-2-yl]-5-(5-dihexylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate (CID 169320374) is (5Z)-2-[5-(dihexylamino)thiophen-2-yl]-5-(5-dihexylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate.

What is the SMILES notation for (5Z)-2-[5-(dihexylamino)thiophen-2-yl]-5-(5-dihexylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate?

The canonical SMILES for (5Z)-2-[5-(dihexylamino)thiophen-2-yl]-5-(5-dihexylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate is CCCCCCN(CCCCCC)c1ccc(C2=C([O-])/C(=C3\C=CC(=[N+](CCCCCC)CCCCCC)S3)C(=O)C2=O)s1.

What is the InChIKey of (5Z)-2-[5-(dihexylamino)thiophen-2-yl]-5-(5-dihexylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate?

The InChIKey is HHOLOOOGHVWBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N2O3S2/c1-5-9-13-17-25-38(26-18-14-10-6-2)31-23-21-29(43-31)33-35(40)34(37(42)36(33)41)30-22-24-32(44-30)39(27-19-15-11-7-3)28-20-16-12-8-4/h21-24H,5-20,25-28H2,1-4H3.

What are the key properties of (5Z)-2-[5-(dihexylamino)thiophen-2-yl]-5-(5-dihexylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate?

(5Z)-2-[5-(dihexylamino)thiophen-2-yl]-5-(5-dihexylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate has a molecular weight of 641.00 g/mol, XLogP of 9.07, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[5-(dihexylamino)thiophen-2-yl]-5-(5-dihexylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate is sourced from PubChem (CID 169320374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).