4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium

C25H30N3O3S3+ — CID 27126680

IUPAC4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium
SMILESC1=CC(=[N+]2CCOCC2)SC1=C(c1ccc(N2CCOCC2)s1)c1ccc(N2CCOCC2)s1
InChIInChI=1S/C25H30N3O3S3/c1-4-22(26-7-13-29-14-8-26)32-19(1)25(20-2-5-23(33-20)27-9-15-30-16-10-27)21-3-6-24(34-21)28-11-17-31-18-12-28/h1-6H,7-18H2/q+1
InChIKeyKDGPFYDRPJJMKL-UHFFFAOYSA-N
MW516.73 g/mol
LogP3.99
Rot. Bonds4

About 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium

4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium (PubChem CID 27126680) has the molecular formula C25H30N3O3S3+ and a molecular weight of 516.73 g/mol. Its IUPAC name is 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium.

Molecular Properties

Compound Name4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium
PubChem CID27126680
Molecular FormulaC25H30N3O3S3+
Molecular Weight516.73 g/mol
Exact Mass516.14
IUPAC Name4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium
SMILESC1=CC(=[N+]2CCOCC2)SC1=C(c1ccc(N2CCOCC2)s1)c1ccc(N2CCOCC2)s1
InChIInChI=1S/C25H30N3O3S3/c1-4-22(26-7-13-29-14-8-26)32-19(1)25(20-2-5-23(33-20)27-9-15-30-16-10-27)21-3-6-24(34-21)28-11-17-31-18-12-28/h1-6H,7-18H2/q+1
InChIKeyKDGPFYDRPJJMKL-UHFFFAOYSA-N
XLogP3.99
TPSA37.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.73
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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-[(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-[(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-[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-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium?
The IUPAC name of 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium (CID 27126680) is 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium.
What is the SMILES notation for 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium?
The canonical SMILES for 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium is C1=CC(=[N+]2CCOCC2)SC1=C(c1ccc(N2CCOCC2)s1)c1ccc(N2CCOCC2)s1.
What is the InChIKey of 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium?
The InChIKey is KDGPFYDRPJJMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N3O3S3/c1-4-22(26-7-13-29-14-8-26)32-19(1)25(20-2-5-23(33-20)27-9-15-30-16-10-27)21-3-6-24(34-21)28-11-17-31-18-12-28/h1-6H,7-18H2/q+1.
What are the key properties of 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium?
4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium has a molecular weight of 516.73 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]thiophen-2-ylidene]morpholin-4-ium is sourced from PubChem (CID 27126680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).