CID 58197830

C28H25N3OS — CID 58197830

IUPAC—
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CCSC(N)=N2)C2(CCc4ccccc4CC2)O3)c1
InChIInChI=1S/C28H25N3OS/c1-30-23-8-4-7-21(17-23)22-9-10-25-24(18-22)28(15-16-33-26(29)31-28)27(32-25)13-11-19-5-2-3-6-20(19)12-14-27/h2-10,17-18H,11-16H2,(H2,29,31)
InChIKeyVHEMVPPCKHRBJA-UHFFFAOYSA-N
MW451.60 g/mol
LogP6.26
Rot. Bonds1

About CID 58197830

CID 58197830 (PubChem CID 58197830) has the molecular formula C28H25N3OS and a molecular weight of 451.60 g/mol.

Molecular Properties

Compound NameCID 58197830
PubChem CID58197830
Molecular FormulaC28H25N3OS
Molecular Weight451.60 g/mol
Exact Mass451.17
IUPAC Name—
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CCSC(N)=N2)C2(CCc4ccccc4CC2)O3)c1
InChIInChI=1S/C28H25N3OS/c1-30-23-8-4-7-21(17-23)22-9-10-25-24(18-22)28(15-16-33-26(29)31-28)27(32-25)13-11-19-5-2-3-6-20(19)12-14-27/h2-10,17-18H,11-16H2,(H2,29,31)
InChIKeyVHEMVPPCKHRBJA-UHFFFAOYSA-N
XLogP6.26
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58197830?
The IUPAC name of CID 58197830 (CID 58197830) is not available.
What is the SMILES notation for CID 58197830?
The canonical SMILES for CID 58197830 is [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CCSC(N)=N2)C2(CCc4ccccc4CC2)O3)c1.
What is the InChIKey of CID 58197830?
The InChIKey is VHEMVPPCKHRBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3OS/c1-30-23-8-4-7-21(17-23)22-9-10-25-24(18-22)28(15-16-33-26(29)31-28)27(32-25)13-11-19-5-2-3-6-20(19)12-14-27/h2-10,17-18H,11-16H2,(H2,29,31).
What are the key properties of CID 58197830?
CID 58197830 has a molecular weight of 451.60 g/mol, XLogP of 6.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197830 is sourced from PubChem (CID 58197830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).