2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate

C42H48N4O5S — CID 137295449

IUPAC2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate
SMILESCCCCCCN1/C(=C/C2=C(c3c(O)n(CC)c(=S)n(CC)c3=O)/C(=C/C3=[N+](C)c4ccc(C(=O)[O-])cc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C42H48N4O5S/c1-9-12-13-16-21-46-31-18-15-14-17-28(31)41(4,5)33(46)24-27-34(35-37(48)44(10-2)40(52)45(11-3)38(35)49)26(36(27)47)23-32-42(6,7)29-22-25(39(50)51)19-20-30(29)43(32)8/h14-15,17-20,22-24H,9-13,16,21H2,1-8H3,(H-,47,48,49,50,51)
InChIKeySYBPHBXUMLPAQL-UHFFFAOYSA-N
MW720.94 g/mol
LogP6.72
Rot. Bonds11

About 2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate

2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate (PubChem CID 137295449) has the molecular formula C42H48N4O5S and a molecular weight of 720.94 g/mol. Its IUPAC name is 2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate.

Molecular Properties

Compound Name2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate
PubChem CID137295449
Molecular FormulaC42H48N4O5S
Molecular Weight720.94 g/mol
Exact Mass720.33
IUPAC Name2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate
SMILESCCCCCCN1/C(=C/C2=C(c3c(O)n(CC)c(=S)n(CC)c3=O)/C(=C/C3=[N+](C)c4ccc(C(=O)[O-])cc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C42H48N4O5S/c1-9-12-13-16-21-46-31-18-15-14-17-28(31)41(4,5)33(46)24-27-34(35-37(48)44(10-2)40(52)45(11-3)38(35)49)26(36(27)47)23-32-42(6,7)29-22-25(39(50)51)19-20-30(29)43(32)8/h14-15,17-20,22-24H,9-13,16,21H2,1-8H3,(H-,47,48,49,50,51)
InChIKeySYBPHBXUMLPAQL-UHFFFAOYSA-N
XLogP6.72
TPSA110.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate?
The IUPAC name of 2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate (CID 137295449) is 2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate.
What is the SMILES notation for 2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate?
The canonical SMILES for 2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate is CCCCCCN1/C(=C/C2=C(c3c(O)n(CC)c(=S)n(CC)c3=O)/C(=C/C3=[N+](C)c4ccc(C(=O)[O-])cc4C3(C)C)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate?
The InChIKey is SYBPHBXUMLPAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O5S/c1-9-12-13-16-21-46-31-18-15-14-17-28(31)41(4,5)33(46)24-27-34(35-37(48)44(10-2)40(52)45(11-3)38(35)49)26(36(27)47)23-32-42(6,7)29-22-25(39(50)51)19-20-30(29)43(32)8/h14-15,17-20,22-24H,9-13,16,21H2,1-8H3,(H-,47,48,49,50,51).
What are the key properties of 2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate?
2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate has a molecular weight of 720.94 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-3-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylate is sourced from PubChem (CID 137295449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).