CID 145001644

C25H28N5O2S+ — CID 145001644

IUPAC—
SMILESC[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc([S+](C)(=O)O)c4)cnn3c2)cc1
InChIInChI=1S/C25H27N5O2S/c1-17-12-26-13-18(2)30(17)22-9-7-19(8-10-22)21-14-27-25-24(15-28-29(25)16-21)20-5-4-6-23(11-20)33(3,31)32/h4-11,14-18,26H,12-13H2,1-3H3/p+1/t17-,18+
InChIKeyLEHVTRVBCHTKEA-HDICACEKSA-O
MW462.60 g/mol
LogP4.21
Rot. Bonds4

About CID 145001644

CID 145001644 (PubChem CID 145001644) has the molecular formula C25H28N5O2S+ and a molecular weight of 462.60 g/mol.

Molecular Properties

Compound NameCID 145001644
PubChem CID145001644
Molecular FormulaC25H28N5O2S+
Molecular Weight462.60 g/mol
Exact Mass462.20
IUPAC Name—
SMILESC[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc([S+](C)(=O)O)c4)cnn3c2)cc1
InChIInChI=1S/C25H27N5O2S/c1-17-12-26-13-18(2)30(17)22-9-7-19(8-10-22)21-14-27-25-24(15-28-29(25)16-21)20-5-4-6-23(11-20)33(3,31)32/h4-11,14-18,26H,12-13H2,1-3H3/p+1/t17-,18+
InChIKeyLEHVTRVBCHTKEA-HDICACEKSA-O
XLogP4.21
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 145001644?
The IUPAC name of CID 145001644 (CID 145001644) is not available.
What is the SMILES notation for CID 145001644?
The canonical SMILES for CID 145001644 is C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc([S+](C)(=O)O)c4)cnn3c2)cc1.
What is the InChIKey of CID 145001644?
The InChIKey is LEHVTRVBCHTKEA-HDICACEKSA-O. The full InChI is InChI=1S/C25H27N5O2S/c1-17-12-26-13-18(2)30(17)22-9-7-19(8-10-22)21-14-27-25-24(15-28-29(25)16-21)20-5-4-6-23(11-20)33(3,31)32/h4-11,14-18,26H,12-13H2,1-3H3/p+1/t17-,18+.
What are the key properties of CID 145001644?
CID 145001644 has a molecular weight of 462.60 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145001644 is sourced from PubChem (CID 145001644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).