CID 134806487

C22H25N3O3S — CID 134806487

IUPAC—
SMILESCOc1ccccc1CN1CCCn2nc(C)c(-c3ccccc3[S+](C)(=O)[O-])c21
InChIInChI=1S/C22H25N3O3S/c1-16-21(18-10-5-7-12-20(18)29(3,26)27)22-24(13-8-14-25(22)23-16)15-17-9-4-6-11-19(17)28-2/h4-7,9-12H,8,13-15H2,1-3H3
InChIKeyNMOHZAXIWRROED-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.90
Rot. Bonds5

About CID 134806487

CID 134806487 (PubChem CID 134806487) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol.

Molecular Properties

Compound NameCID 134806487
PubChem CID134806487
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name—
SMILESCOc1ccccc1CN1CCCn2nc(C)c(-c3ccccc3[S+](C)(=O)[O-])c21
InChIInChI=1S/C22H25N3O3S/c1-16-21(18-10-5-7-12-20(18)29(3,26)27)22-24(13-8-14-25(22)23-16)15-17-9-4-6-11-19(17)28-2/h4-7,9-12H,8,13-15H2,1-3H3
InChIKeyNMOHZAXIWRROED-UHFFFAOYSA-N
XLogP3.90
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
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 134806487?
The IUPAC name of CID 134806487 (CID 134806487) is not available.
What is the SMILES notation for CID 134806487?
The canonical SMILES for CID 134806487 is COc1ccccc1CN1CCCn2nc(C)c(-c3ccccc3[S+](C)(=O)[O-])c21.
What is the InChIKey of CID 134806487?
The InChIKey is NMOHZAXIWRROED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16-21(18-10-5-7-12-20(18)29(3,26)27)22-24(13-8-14-25(22)23-16)15-17-9-4-6-11-19(17)28-2/h4-7,9-12H,8,13-15H2,1-3H3.
What are the key properties of CID 134806487?
CID 134806487 has a molecular weight of 411.53 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134806487 is sourced from PubChem (CID 134806487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).