CID 153341896

C19H26BN2O6PS+ — CID 153341896

IUPAC—
SMILESC[B]OC(CCn1cc(C)c(=O)[nH]c1=S)CO[P+]1(O)OCc2cc(C)cc(C)c2O1
InChIInChI=1S/C19H25BN2O6PS/c1-12-7-13(2)17-15(8-12)10-25-29(24,28-17)26-11-16(27-20-4)5-6-22-9-14(3)18(23)21-19(22)30/h7-9,16,24H,5-6,10-11H2,1-4H3/p+1
InChIKeyKBGVTOQDICOUIQ-UHFFFAOYSA-O
MW452.28 g/mol
LogP3.57
Rot. Bonds8

About CID 153341896

CID 153341896 (PubChem CID 153341896) has the molecular formula C19H26BN2O6PS+ and a molecular weight of 452.28 g/mol.

Molecular Properties

Compound NameCID 153341896
PubChem CID153341896
Molecular FormulaC19H26BN2O6PS+
Molecular Weight452.28 g/mol
Exact Mass452.13
IUPAC Name—
SMILESC[B]OC(CCn1cc(C)c(=O)[nH]c1=S)CO[P+]1(O)OCc2cc(C)cc(C)c2O1
InChIInChI=1S/C19H25BN2O6PS/c1-12-7-13(2)17-15(8-12)10-25-29(24,28-17)26-11-16(27-20-4)5-6-22-9-14(3)18(23)21-19(22)30/h7-9,16,24H,5-6,10-11H2,1-4H3/p+1
InChIKeyKBGVTOQDICOUIQ-UHFFFAOYSA-O
XLogP3.57
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.28
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153341896?
The IUPAC name of CID 153341896 (CID 153341896) is not available.
What is the SMILES notation for CID 153341896?
The canonical SMILES for CID 153341896 is C[B]OC(CCn1cc(C)c(=O)[nH]c1=S)CO[P+]1(O)OCc2cc(C)cc(C)c2O1.
What is the InChIKey of CID 153341896?
The InChIKey is KBGVTOQDICOUIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25BN2O6PS/c1-12-7-13(2)17-15(8-12)10-25-29(24,28-17)26-11-16(27-20-4)5-6-22-9-14(3)18(23)21-19(22)30/h7-9,16,24H,5-6,10-11H2,1-4H3/p+1.
What are the key properties of CID 153341896?
CID 153341896 has a molecular weight of 452.28 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153341896 is sourced from PubChem (CID 153341896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).