CID 177002403

C17H25BN2O3S+ — CID 177002403

IUPAC—
SMILES[B]=C(OC)c1scc(C)c1NC(=O)C[N+]1(CC=O)CCCCCC1
InChIInChI=1S/C17H24BN2O3S/c1-13-12-24-16(17(18)23-2)15(13)19-14(22)11-20(9-10-21)7-5-3-4-6-8-20/h10,12H,3-9,11H2,1-2H3/p+1
InChIKeyPRFBVBAJJBETDK-UHFFFAOYSA-O
MW348.28 g/mol
LogP1.88
Rot. Bonds7

About CID 177002403

CID 177002403 (PubChem CID 177002403) has the molecular formula C17H25BN2O3S+ and a molecular weight of 348.28 g/mol.

Molecular Properties

Compound NameCID 177002403
PubChem CID177002403
Molecular FormulaC17H25BN2O3S+
Molecular Weight348.28 g/mol
Exact Mass348.17
IUPAC Name—
SMILES[B]=C(OC)c1scc(C)c1NC(=O)C[N+]1(CC=O)CCCCCC1
InChIInChI=1S/C17H24BN2O3S/c1-13-12-24-16(17(18)23-2)15(13)19-14(22)11-20(9-10-21)7-5-3-4-6-8-20/h10,12H,3-9,11H2,1-2H3/p+1
InChIKeyPRFBVBAJJBETDK-UHFFFAOYSA-O
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze CID 177002403 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 177002403?
The IUPAC name of CID 177002403 (CID 177002403) is not available.
What is the SMILES notation for CID 177002403?
The canonical SMILES for CID 177002403 is [B]=C(OC)c1scc(C)c1NC(=O)C[N+]1(CC=O)CCCCCC1.
What is the InChIKey of CID 177002403?
The InChIKey is PRFBVBAJJBETDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24BN2O3S/c1-13-12-24-16(17(18)23-2)15(13)19-14(22)11-20(9-10-21)7-5-3-4-6-8-20/h10,12H,3-9,11H2,1-2H3/p+1.
What are the key properties of CID 177002403?
CID 177002403 has a molecular weight of 348.28 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177002403 is sourced from PubChem (CID 177002403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).