CID 145490755

C26H25F2LiN4O6S2 — CID 145490755

IUPAC—
SMILESCN(c1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C-]([C@@H]4CC[C@H]3C4)N(Cc3ccc(F)c(F)c3)C1=O)N2)S(C)(=O)=O.[Li+]
InChIInChI=1S/C26H25F2N4O6S2.Li/c1-31(39(2,35)36)16-6-8-19-20(11-16)40(37,38)30-25(29-19)22-24(33)21-14-4-5-15(10-14)23(21)32(26(22)34)12-13-3-7-17(27)18(28)9-13;/h3,6-9,11,14-15,21,33H,4-5,10,12H2,1-2H3,(H,29,30);/q-1;+1/t14-,15+,21+;/m0./s1
InChIKeyVBLLNRYHONRINO-PDMMKJCGSA-N
MW598.58 g/mol
LogP0.31
Rot. Bonds5

About CID 145490755

CID 145490755 (PubChem CID 145490755) has the molecular formula C26H25F2LiN4O6S2 and a molecular weight of 598.58 g/mol.

Molecular Properties

Compound NameCID 145490755
PubChem CID145490755
Molecular FormulaC26H25F2LiN4O6S2
Molecular Weight598.58 g/mol
Exact Mass598.13
IUPAC Name—
SMILESCN(c1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C-]([C@@H]4CC[C@H]3C4)N(Cc3ccc(F)c(F)c3)C1=O)N2)S(C)(=O)=O.[Li+]
InChIInChI=1S/C26H25F2N4O6S2.Li/c1-31(39(2,35)36)16-6-8-19-20(11-16)40(37,38)30-25(29-19)22-24(33)21-14-4-5-15(10-14)23(21)32(26(22)34)12-13-3-7-17(27)18(28)9-13;/h3,6-9,11,14-15,21,33H,4-5,10,12H2,1-2H3,(H,29,30);/q-1;+1/t14-,15+,21+;/m0./s1
InChIKeyVBLLNRYHONRINO-PDMMKJCGSA-N
XLogP0.31
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.58
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 145490755?
The IUPAC name of CID 145490755 (CID 145490755) is not available.
What is the SMILES notation for CID 145490755?
The canonical SMILES for CID 145490755 is CN(c1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C-]([C@@H]4CC[C@H]3C4)N(Cc3ccc(F)c(F)c3)C1=O)N2)S(C)(=O)=O.[Li+].
What is the InChIKey of CID 145490755?
The InChIKey is VBLLNRYHONRINO-PDMMKJCGSA-N. The full InChI is InChI=1S/C26H25F2N4O6S2.Li/c1-31(39(2,35)36)16-6-8-19-20(11-16)40(37,38)30-25(29-19)22-24(33)21-14-4-5-15(10-14)23(21)32(26(22)34)12-13-3-7-17(27)18(28)9-13;/h3,6-9,11,14-15,21,33H,4-5,10,12H2,1-2H3,(H,29,30);/q-1;+1/t14-,15+,21+;/m0./s1.
What are the key properties of CID 145490755?
CID 145490755 has a molecular weight of 598.58 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145490755 is sourced from PubChem (CID 145490755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).