CID 143952144

C25H33N4O2S+ — CID 143952144

IUPAC—
SMILESCc1c(N[S+](=O)(O)c2ccc(-c3ccc4c(c3)CNCCC4)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C25H32N4O2S/c1-17(2)14-24-25(18(3)29(4)27-24)28-32(30,31)23-11-9-20(10-12-23)21-8-7-19-6-5-13-26-16-22(19)15-21/h7-12,15,17,26H,5-6,13-14,16H2,1-4H3,(H-,28,30,31)/p+1
InChIKeyCOJPRJCSLJKNNT-UHFFFAOYSA-O
MW453.63 g/mol
LogP4.99
Rot. Bonds6

About CID 143952144

CID 143952144 (PubChem CID 143952144) has the molecular formula C25H33N4O2S+ and a molecular weight of 453.63 g/mol.

Molecular Properties

Compound NameCID 143952144
PubChem CID143952144
Molecular FormulaC25H33N4O2S+
Molecular Weight453.63 g/mol
Exact Mass453.23
IUPAC Name—
SMILESCc1c(N[S+](=O)(O)c2ccc(-c3ccc4c(c3)CNCCC4)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C25H32N4O2S/c1-17(2)14-24-25(18(3)29(4)27-24)28-32(30,31)23-11-9-20(10-12-23)21-8-7-19-6-5-13-26-16-22(19)15-21/h7-12,15,17,26H,5-6,13-14,16H2,1-4H3,(H-,28,30,31)/p+1
InChIKeyCOJPRJCSLJKNNT-UHFFFAOYSA-O
XLogP4.99
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 143952144?
The IUPAC name of CID 143952144 (CID 143952144) is not available.
What is the SMILES notation for CID 143952144?
The canonical SMILES for CID 143952144 is Cc1c(N[S+](=O)(O)c2ccc(-c3ccc4c(c3)CNCCC4)cc2)c(CC(C)C)nn1C.
What is the InChIKey of CID 143952144?
The InChIKey is COJPRJCSLJKNNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H32N4O2S/c1-17(2)14-24-25(18(3)29(4)27-24)28-32(30,31)23-11-9-20(10-12-23)21-8-7-19-6-5-13-26-16-22(19)15-21/h7-12,15,17,26H,5-6,13-14,16H2,1-4H3,(H-,28,30,31)/p+1.
What are the key properties of CID 143952144?
CID 143952144 has a molecular weight of 453.63 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143952144 is sourced from PubChem (CID 143952144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).