CID 143951959

C24H33N4O2S+ — CID 143951959

IUPAC—
SMILESCCNCc1cccc(-c2ccc([S+](=O)(O)Nc3c(CC(C)C)nn(C)c3C)cc2)c1
InChIInChI=1S/C24H32N4O2S/c1-6-25-16-19-8-7-9-21(15-19)20-10-12-22(13-11-20)31(29,30)27-24-18(4)28(5)26-23(24)14-17(2)3/h7-13,15,17,25H,6,14,16H2,1-5H3,(H-,27,29,30)/p+1
InChIKeyIYIKJWZFZWCRRP-UHFFFAOYSA-O
MW441.62 g/mol
LogP5.06
Rot. Bonds9

About CID 143951959

CID 143951959 (PubChem CID 143951959) has the molecular formula C24H33N4O2S+ and a molecular weight of 441.62 g/mol.

Molecular Properties

Compound NameCID 143951959
PubChem CID143951959
Molecular FormulaC24H33N4O2S+
Molecular Weight441.62 g/mol
Exact Mass441.23
IUPAC Name—
SMILESCCNCc1cccc(-c2ccc([S+](=O)(O)Nc3c(CC(C)C)nn(C)c3C)cc2)c1
InChIInChI=1S/C24H32N4O2S/c1-6-25-16-19-8-7-9-21(15-19)20-10-12-22(13-11-20)31(29,30)27-24-18(4)28(5)26-23(24)14-17(2)3/h7-13,15,17,25H,6,14,16H2,1-5H3,(H-,27,29,30)/p+1
InChIKeyIYIKJWZFZWCRRP-UHFFFAOYSA-O
XLogP5.06
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.06
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 143951959?
The IUPAC name of CID 143951959 (CID 143951959) is not available.
What is the SMILES notation for CID 143951959?
The canonical SMILES for CID 143951959 is CCNCc1cccc(-c2ccc([S+](=O)(O)Nc3c(CC(C)C)nn(C)c3C)cc2)c1.
What is the InChIKey of CID 143951959?
The InChIKey is IYIKJWZFZWCRRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32N4O2S/c1-6-25-16-19-8-7-9-21(15-19)20-10-12-22(13-11-20)31(29,30)27-24-18(4)28(5)26-23(24)14-17(2)3/h7-13,15,17,25H,6,14,16H2,1-5H3,(H-,27,29,30)/p+1.
What are the key properties of CID 143951959?
CID 143951959 has a molecular weight of 441.62 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143951959 is sourced from PubChem (CID 143951959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).