4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine

C40H44N4O4S4+2 — CID 177482580

IUPAC4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine
SMILESC1=C/C(=C(\c2ccc(/C(=C3/C=CC(=[N+]4CCOCC4)S3)c3ccc(N4CCOCC4)s3)cc2)c2ccc(N3CCOCC3)s2)SC1=[N+]1CCOCC1
InChIInChI=1S/C40H44N4O4S4/c1-2-30(40(33-7-11-37(51-33)43-17-25-47-26-18-43)34-8-12-38(52-34)44-19-27-48-28-20-44)4-3-29(1)39(31-5-9-35(49-31)41-13-21-45-22-14-41)32-6-10-36(50-32)42-15-23-46-24-16-42/h1-12H,13-28H2/q+2
InChIKeyUMNQMQTYBWFMEM-UHFFFAOYSA-N
MW773.08 g/mol
LogP6.49
Rot. Bonds6

About 4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine

4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine (PubChem CID 177482580) has the molecular formula C40H44N4O4S4+2 and a molecular weight of 773.08 g/mol. Its IUPAC name is 4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine
PubChem CID177482580
Molecular FormulaC40H44N4O4S4+2
Molecular Weight773.08 g/mol
Exact Mass772.22
IUPAC Name4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine
SMILESC1=C/C(=C(\c2ccc(/C(=C3/C=CC(=[N+]4CCOCC4)S3)c3ccc(N4CCOCC4)s3)cc2)c2ccc(N3CCOCC3)s2)SC1=[N+]1CCOCC1
InChIInChI=1S/C40H44N4O4S4/c1-2-30(40(33-7-11-37(51-33)43-17-25-47-26-18-43)34-8-12-38(52-34)44-19-27-48-28-20-44)4-3-29(1)39(31-5-9-35(49-31)41-13-21-45-22-14-41)32-6-10-36(50-32)42-15-23-46-24-16-42/h1-12H,13-28H2/q+2
InChIKeyUMNQMQTYBWFMEM-UHFFFAOYSA-N
XLogP6.49
TPSA49.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.08
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine with MolForge

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Related Compounds

4-[5-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[6-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]naphthalen-2-yl]methyl]thiophen-2-yl]morpholine
CID 43833620
4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium
CID 27126680
4-[5-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[6-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]naphthalen-2-yl]methyl]thiophen-2-yl]morpholine diperchlorate
CID 74895308
4-[5-[(1E,2E)-1,2-bis(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-2-(5-morpholin-4-ylthiophen-2-yl)ethyl]thiophen-2-yl]morpholine
CID 43833624
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
4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate
CID 43833584
4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide
CID 43833609
4-(5-morpholin-4-ylthiophen-2-yl)morpholine
CID 121007846
4-hydroxy-2-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione
CID 59157079
ethyl 5-morpholin-4-ylthiophene-2-carboxylate
CID 10681573
4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate
CID 43833583
5-(azetidin-1-yl)thiophene-2-carboxylic acid
CID 130547578

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine?
The IUPAC name of 4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine (CID 177482580) is 4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine.
What is the SMILES notation for 4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine?
The canonical SMILES for 4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine is C1=C/C(=C(\c2ccc(/C(=C3/C=CC(=[N+]4CCOCC4)S3)c3ccc(N4CCOCC4)s3)cc2)c2ccc(N3CCOCC3)s2)SC1=[N+]1CCOCC1.
What is the InChIKey of 4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine?
The InChIKey is UMNQMQTYBWFMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O4S4/c1-2-30(40(33-7-11-37(51-33)43-17-25-47-26-18-43)34-8-12-38(52-34)44-19-27-48-28-20-44)4-3-29(1)39(31-5-9-35(49-31)41-13-21-45-22-14-41)32-6-10-36(50-32)42-15-23-46-24-16-42/h1-12H,13-28H2/q+2.
What are the key properties of 4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine?
4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine has a molecular weight of 773.08 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-[4-[(E)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-(5-morpholin-4-ylthiophen-2-yl)methyl]phenyl]methyl]thiophen-2-yl]morpholine is sourced from PubChem (CID 177482580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).