3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate

C24H33N5O7S4-2 — CID 58996067

IUPAC3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate
SMILESCCN1C(=CC=C2C(=S)N(CCCS(=O)(=O)[O-])C(=O)N(CCCS(=O)(=O)[O-])C2=S)N(CC)c2c1cc(C)n2CC
InChIInChI=1S/C24H35N5O7S4/c1-5-25-17(4)16-19-21(25)27(7-3)20(26(19)6-2)11-10-18-22(37)28(12-8-14-39(31,32)33)24(30)29(23(18)38)13-9-15-40(34,35)36/h10-11,16H,5-9,12-15H2,1-4H3,(H,31,32,33)(H,34,35,36)/p-2
InChIKeyZOSLZXBSFUXVEP-UHFFFAOYSA-L
MW631.82 g/mol
LogP2.51
Rot. Bonds12

About 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate

3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate (PubChem CID 58996067) has the molecular formula C24H33N5O7S4-2 and a molecular weight of 631.82 g/mol. Its IUPAC name is 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate
PubChem CID58996067
Molecular FormulaC24H33N5O7S4-2
Molecular Weight631.82 g/mol
Exact Mass631.13
IUPAC Name3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate
SMILESCCN1C(=CC=C2C(=S)N(CCCS(=O)(=O)[O-])C(=O)N(CCCS(=O)(=O)[O-])C2=S)N(CC)c2c1cc(C)n2CC
InChIInChI=1S/C24H35N5O7S4/c1-5-25-17(4)16-19-21(25)27(7-3)20(26(19)6-2)11-10-18-22(37)28(12-8-14-39(31,32)33)24(30)29(23(18)38)13-9-15-40(34,35)36/h10-11,16H,5-9,12-15H2,1-4H3,(H,31,32,33)(H,34,35,36)/p-2
InChIKeyZOSLZXBSFUXVEP-UHFFFAOYSA-L
XLogP2.51
TPSA149.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.82
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate (CID 58996067) is 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate is CCN1C(=CC=C2C(=S)N(CCCS(=O)(=O)[O-])C(=O)N(CCCS(=O)(=O)[O-])C2=S)N(CC)c2c1cc(C)n2CC.
What is the InChIKey of 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate?
The InChIKey is ZOSLZXBSFUXVEP-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H35N5O7S4/c1-5-25-17(4)16-19-21(25)27(7-3)20(26(19)6-2)11-10-18-22(37)28(12-8-14-39(31,32)33)24(30)29(23(18)38)13-9-15-40(34,35)36/h10-11,16H,5-9,12-15H2,1-4H3,(H,31,32,33)(H,34,35,36)/p-2.
What are the key properties of 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate?
3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate has a molecular weight of 631.82 g/mol, XLogP of 2.51, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfonatopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonate is sourced from PubChem (CID 58996067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).