CID 89325272

C25H28N7O2S- — CID 89325272

IUPAC—
SMILES[H]/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCCc3cn[nH]c3C)n2)c1
InChIInChI=1S/C25H28N7O2S/c1-3-34-21-11-9-18(10-12-21)23-16-28-25(30-20-7-4-8-22(14-20)35(26)33)31-24(23)27-13-5-6-19-15-29-32-17(19)2/h4,7-12,14-16,26H,3,5-6,13H2,1-2H3,(H,29,32)(H2,27,28,30,31)/q-1
InChIKeyKOIXMQSYBFNBAP-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.45
Rot. Bonds11

About CID 89325272

CID 89325272 (PubChem CID 89325272) has the molecular formula C25H28N7O2S- and a molecular weight of 490.61 g/mol.

Molecular Properties

Compound NameCID 89325272
PubChem CID89325272
Molecular FormulaC25H28N7O2S-
Molecular Weight490.61 g/mol
Exact Mass490.20
IUPAC Name—
SMILES[H]/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCCc3cn[nH]c3C)n2)c1
InChIInChI=1S/C25H28N7O2S/c1-3-34-21-11-9-18(10-12-21)23-16-28-25(30-20-7-4-8-22(14-20)35(26)33)31-24(23)27-13-5-6-19-15-29-32-17(19)2/h4,7-12,14-16,26H,3,5-6,13H2,1-2H3,(H,29,32)(H2,27,28,30,31)/q-1
InChIKeyKOIXMQSYBFNBAP-UHFFFAOYSA-N
XLogP5.45
TPSA128.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89325272?
The IUPAC name of CID 89325272 (CID 89325272) is not available.
What is the SMILES notation for CID 89325272?
The canonical SMILES for CID 89325272 is [H]/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCCc3cn[nH]c3C)n2)c1.
What is the InChIKey of CID 89325272?
The InChIKey is KOIXMQSYBFNBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N7O2S/c1-3-34-21-11-9-18(10-12-21)23-16-28-25(30-20-7-4-8-22(14-20)35(26)33)31-24(23)27-13-5-6-19-15-29-32-17(19)2/h4,7-12,14-16,26H,3,5-6,13H2,1-2H3,(H,29,32)(H2,27,28,30,31)/q-1.
What are the key properties of CID 89325272?
CID 89325272 has a molecular weight of 490.61 g/mol, XLogP of 5.45, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89325272 is sourced from PubChem (CID 89325272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).