CID 145001874

C26H24N5O4S+ — CID 145001874

IUPAC—
SMILESC[S+](=O)(O)c1cccc(-c2cnn3cc(-c4ccc(OC5(Cn6ccnc6)COC5)cc4)cnc23)c1
InChIInChI=1S/C26H23N5O4S/c1-36(32,33)23-4-2-3-20(11-23)24-13-29-31-14-21(12-28-25(24)31)19-5-7-22(8-6-19)35-26(16-34-17-26)15-30-10-9-27-18-30/h2-14,18H,15-17H2,1H3/p+1
InChIKeyBILHJYBZOMAXSZ-UHFFFAOYSA-O
MW502.58 g/mol
LogP4.07
Rot. Bonds7

About CID 145001874

CID 145001874 (PubChem CID 145001874) has the molecular formula C26H24N5O4S+ and a molecular weight of 502.58 g/mol.

Molecular Properties

Compound NameCID 145001874
PubChem CID145001874
Molecular FormulaC26H24N5O4S+
Molecular Weight502.58 g/mol
Exact Mass502.15
IUPAC Name—
SMILESC[S+](=O)(O)c1cccc(-c2cnn3cc(-c4ccc(OC5(Cn6ccnc6)COC5)cc4)cnc23)c1
InChIInChI=1S/C26H23N5O4S/c1-36(32,33)23-4-2-3-20(11-23)24-13-29-31-14-21(12-28-25(24)31)19-5-7-22(8-6-19)35-26(16-34-17-26)15-30-10-9-27-18-30/h2-14,18H,15-17H2,1H3/p+1
InChIKeyBILHJYBZOMAXSZ-UHFFFAOYSA-O
XLogP4.07
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 145001874?
The IUPAC name of CID 145001874 (CID 145001874) is not available.
What is the SMILES notation for CID 145001874?
The canonical SMILES for CID 145001874 is C[S+](=O)(O)c1cccc(-c2cnn3cc(-c4ccc(OC5(Cn6ccnc6)COC5)cc4)cnc23)c1.
What is the InChIKey of CID 145001874?
The InChIKey is BILHJYBZOMAXSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23N5O4S/c1-36(32,33)23-4-2-3-20(11-23)24-13-29-31-14-21(12-28-25(24)31)19-5-7-22(8-6-19)35-26(16-34-17-26)15-30-10-9-27-18-30/h2-14,18H,15-17H2,1H3/p+1.
What are the key properties of CID 145001874?
CID 145001874 has a molecular weight of 502.58 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145001874 is sourced from PubChem (CID 145001874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).