CID 145001680

C25H27N4O2S+ — CID 145001680

IUPAC—
SMILESCN1CCC(c2ccc(-c3cnc4c(-c5cccc([S+](C)(=O)O)c5)cnn4c3)cc2)CC1
InChIInChI=1S/C25H26N4O2S/c1-28-12-10-20(11-13-28)18-6-8-19(9-7-18)22-15-26-25-24(16-27-29(25)17-22)21-4-3-5-23(14-21)32(2,30)31/h3-9,14-17,20H,10-13H2,1-2H3/p+1
InChIKeyBJTPRAYFSKBXPH-UHFFFAOYSA-O
MW447.58 g/mol
LogP4.83
Rot. Bonds4

About CID 145001680

CID 145001680 (PubChem CID 145001680) has the molecular formula C25H27N4O2S+ and a molecular weight of 447.58 g/mol.

Molecular Properties

Compound NameCID 145001680
PubChem CID145001680
Molecular FormulaC25H27N4O2S+
Molecular Weight447.58 g/mol
Exact Mass447.18
IUPAC Name—
SMILESCN1CCC(c2ccc(-c3cnc4c(-c5cccc([S+](C)(=O)O)c5)cnn4c3)cc2)CC1
InChIInChI=1S/C25H26N4O2S/c1-28-12-10-20(11-13-28)18-6-8-19(9-7-18)22-15-26-25-24(16-27-29(25)17-22)21-4-3-5-23(14-21)32(2,30)31/h3-9,14-17,20H,10-13H2,1-2H3/p+1
InChIKeyBJTPRAYFSKBXPH-UHFFFAOYSA-O
XLogP4.83
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 145001680?
The IUPAC name of CID 145001680 (CID 145001680) is not available.
What is the SMILES notation for CID 145001680?
The canonical SMILES for CID 145001680 is CN1CCC(c2ccc(-c3cnc4c(-c5cccc([S+](C)(=O)O)c5)cnn4c3)cc2)CC1.
What is the InChIKey of CID 145001680?
The InChIKey is BJTPRAYFSKBXPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N4O2S/c1-28-12-10-20(11-13-28)18-6-8-19(9-7-18)22-15-26-25-24(16-27-29(25)17-22)21-4-3-5-23(14-21)32(2,30)31/h3-9,14-17,20H,10-13H2,1-2H3/p+1.
What are the key properties of CID 145001680?
CID 145001680 has a molecular weight of 447.58 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145001680 is sourced from PubChem (CID 145001680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).