CID 146917676

C26H27N4O3S+ — CID 146917676

IUPAC—
SMILESCN(C)CCC[S+](=O)(O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C26H26N4O3S/c1-29(2)12-3-13-34(32,33)30-18-24(14-20-4-8-22(16-27)9-5-20)26(31)25(19-30)15-21-6-10-23(17-28)11-7-21/h4-11,14-15H,3,12-13,18-19H2,1-2H3/p+1/b24-14+,25-15+
InChIKeyACOAFAKBTXAOQG-KOJZRSEWSA-O
MW475.59 g/mol
LogP3.62
Rot. Bonds7

About CID 146917676

CID 146917676 (PubChem CID 146917676) has the molecular formula C26H27N4O3S+ and a molecular weight of 475.59 g/mol.

Molecular Properties

Compound NameCID 146917676
PubChem CID146917676
Molecular FormulaC26H27N4O3S+
Molecular Weight475.59 g/mol
Exact Mass475.18
IUPAC Name—
SMILESCN(C)CCC[S+](=O)(O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C26H26N4O3S/c1-29(2)12-3-13-34(32,33)30-18-24(14-20-4-8-22(16-27)9-5-20)26(31)25(19-30)15-21-6-10-23(17-28)11-7-21/h4-11,14-15H,3,12-13,18-19H2,1-2H3/p+1/b24-14+,25-15+
InChIKeyACOAFAKBTXAOQG-KOJZRSEWSA-O
XLogP3.62
TPSA108.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 146917676?
The IUPAC name of CID 146917676 (CID 146917676) is not available.
What is the SMILES notation for CID 146917676?
The canonical SMILES for CID 146917676 is CN(C)CCC[S+](=O)(O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1.
What is the InChIKey of CID 146917676?
The InChIKey is ACOAFAKBTXAOQG-KOJZRSEWSA-O. The full InChI is InChI=1S/C26H26N4O3S/c1-29(2)12-3-13-34(32,33)30-18-24(14-20-4-8-22(16-27)9-5-20)26(31)25(19-30)15-21-6-10-23(17-28)11-7-21/h4-11,14-15H,3,12-13,18-19H2,1-2H3/p+1/b24-14+,25-15+.
What are the key properties of CID 146917676?
CID 146917676 has a molecular weight of 475.59 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146917676 is sourced from PubChem (CID 146917676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).