4-[5-[(1Z,2Z)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine

C34H40N4O4S4+2 — CID 177416644

About 4-[5-[(1Z,2Z)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine

4-[5-[(1Z,2Z)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine (PubChem CID 177416644) has the molecular formula C34H40N4O4S4+2 and a molecular weight of 696.99 g/mol. Its IUPAC name is 4-[5-[(1Z,2Z)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[5-[(1Z,2Z)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine
• PubChem CID: 177416644
• Molecular Formula: C34H40N4O4S4+2
• Molecular Weight: 696.99 g/mol
• Exact Mass: 696.19
• IUPAC Name: 4-[5-[(1Z,2Z)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine
• SMILES: C1=C/C(=C(C(=C2/C=CC(=[N+]3CCOCC3)S2)\c2ccc(N3CCOCC3)s2)/c2ccc(N3CCOCC3)s2)SC1=[N+]1CCOCC1
• InChI: InChI=1S/C34H40N4O4S4/c1-5-29(35-9-17-39-18-10-35)43-25(1)33(26-2-6-30(44-26)36-11-19-40-20-12-36)34(27-3-7-31(45-27)37-13-21-41-22-14-37)28-4-8-32(46-28)38-15-23-42-24-16-38/h1-8H,9-24H2/q+2
• InChIKey: OLYYFEFGQCWCMI-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 49.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.99
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1Z,2Z)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine?

The IUPAC name of 4-[5-[(1Z,2Z)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine (CID 177416644) is 4-[5-[(1Z,2Z)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine.

What is the SMILES notation for 4-[5-[(1Z,2Z)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine?

The canonical SMILES for 4-[5-[(1Z,2Z)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine is C1=C/C(=C(C(=C2/C=CC(=[N+]3CCOCC3)S2)\c2ccc(N3CCOCC3)s2)/c2ccc(N3CCOCC3)s2)SC1=[N+]1CCOCC1.

What is the InChIKey of 4-[5-[(1Z,2Z)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine?

The InChIKey is OLYYFEFGQCWCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O4S4/c1-5-29(35-9-17-39-18-10-35)43-25(1)33(26-2-6-30(44-26)36-11-19-40-20-12-36)34(27-3-7-31(45-27)37-13-21-41-22-14-37)28-4-8-32(46-28)38-15-23-42-24-16-38/h1-8H,9-24H2/q+2.

What are the key properties of 4-[5-[(1Z,2Z)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine?

4-[5-[(1Z,2Z)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine has a molecular weight of 696.99 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1Z,2Z)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine is sourced from PubChem (CID 177416644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).