CID 177225165

C26H50B2N3OS+ — CID 177225165

IUPAC—
SMILESCCCCCCC.[H]/N=C(CCC)/C(=N\S)C1=CCC[N+](C)(C(C)[B]C(=O)[B]CCCCC)C1
InChIInChI=1S/C19H33B2N3OS.C7H16/c1-5-7-8-12-20-19(25)21-15(3)24(4)13-9-11-16(14-24)18(23-26)17(22)10-6-2;1-3-5-7-6-4-2/h11,15H,5-10,12-14H2,1-4H3,(H-,22,26);3-7H2,1-2H3/p+1
InChIKeySUPHAGWGGZZLCC-UHFFFAOYSA-O
MW474.40 g/mol
LogP7.33
Rot. Bonds16

About CID 177225165

CID 177225165 (PubChem CID 177225165) has the molecular formula C26H50B2N3OS+ and a molecular weight of 474.40 g/mol.

Molecular Properties

Compound NameCID 177225165
PubChem CID177225165
Molecular FormulaC26H50B2N3OS+
Molecular Weight474.40 g/mol
Exact Mass474.39
IUPAC Name—
SMILESCCCCCCC.[H]/N=C(CCC)/C(=N\S)C1=CCC[N+](C)(C(C)[B]C(=O)[B]CCCCC)C1
InChIInChI=1S/C19H33B2N3OS.C7H16/c1-5-7-8-12-20-19(25)21-15(3)24(4)13-9-11-16(14-24)18(23-26)17(22)10-6-2;1-3-5-7-6-4-2/h11,15H,5-10,12-14H2,1-4H3,(H-,22,26);3-7H2,1-2H3/p+1
InChIKeySUPHAGWGGZZLCC-UHFFFAOYSA-O
XLogP7.33
TPSA53.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177225165?
The IUPAC name of CID 177225165 (CID 177225165) is not available.
What is the SMILES notation for CID 177225165?
The canonical SMILES for CID 177225165 is CCCCCCC.[H]/N=C(CCC)/C(=N\S)C1=CCC[N+](C)(C(C)[B]C(=O)[B]CCCCC)C1.
What is the InChIKey of CID 177225165?
The InChIKey is SUPHAGWGGZZLCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H33B2N3OS.C7H16/c1-5-7-8-12-20-19(25)21-15(3)24(4)13-9-11-16(14-24)18(23-26)17(22)10-6-2;1-3-5-7-6-4-2/h11,15H,5-10,12-14H2,1-4H3,(H-,22,26);3-7H2,1-2H3/p+1.
What are the key properties of CID 177225165?
CID 177225165 has a molecular weight of 474.40 g/mol, XLogP of 7.33, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177225165 is sourced from PubChem (CID 177225165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).