CID 89325166

C24H26N7O2S- — CID 89325166

IUPAC—
SMILES[H]/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCCn3ccnc3)n2)c1
InChIInChI=1S/C24H26N7O2S/c1-2-33-20-9-7-18(8-10-20)22-16-28-24(29-19-5-3-6-21(15-19)34(25)32)30-23(22)27-11-4-13-31-14-12-26-17-31/h3,5-10,12,14-17,25H,2,4,11,13H2,1H3,(H2,27,28,29,30)/q-1
InChIKeyBWQPTHVJPUPOGA-UHFFFAOYSA-N
MW476.59 g/mol
LogP5.07
Rot. Bonds11

About CID 89325166

CID 89325166 (PubChem CID 89325166) has the molecular formula C24H26N7O2S- and a molecular weight of 476.59 g/mol.

Molecular Properties

Compound NameCID 89325166
PubChem CID89325166
Molecular FormulaC24H26N7O2S-
Molecular Weight476.59 g/mol
Exact Mass476.19
IUPAC Name—
SMILES[H]/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCCn3ccnc3)n2)c1
InChIInChI=1S/C24H26N7O2S/c1-2-33-20-9-7-18(8-10-20)22-16-28-24(29-19-5-3-6-21(15-19)34(25)32)30-23(22)27-11-4-13-31-14-12-26-17-31/h3,5-10,12,14-17,25H,2,4,11,13H2,1H3,(H2,27,28,29,30)/q-1
InChIKeyBWQPTHVJPUPOGA-UHFFFAOYSA-N
XLogP5.07
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 89325166?
The IUPAC name of CID 89325166 (CID 89325166) is not available.
What is the SMILES notation for CID 89325166?
The canonical SMILES for CID 89325166 is [H]/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCCn3ccnc3)n2)c1.
What is the InChIKey of CID 89325166?
The InChIKey is BWQPTHVJPUPOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N7O2S/c1-2-33-20-9-7-18(8-10-20)22-16-28-24(29-19-5-3-6-21(15-19)34(25)32)30-23(22)27-11-4-13-31-14-12-26-17-31/h3,5-10,12,14-17,25H,2,4,11,13H2,1H3,(H2,27,28,29,30)/q-1.
What are the key properties of CID 89325166?
CID 89325166 has a molecular weight of 476.59 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89325166 is sourced from PubChem (CID 89325166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).