CID 70997265

C22H30BN4O2S — CID 70997265

IUPAC—
SMILESO=C([B]c1nncs1)N1CCN(Cc2cccc(OCCC3CCCCC3)c2)CC1
InChIInChI=1S/C22H30BN4O2S/c28-22(23-21-25-24-17-30-21)27-12-10-26(11-13-27)16-19-7-4-8-20(15-19)29-14-9-18-5-2-1-3-6-18/h4,7-8,15,17-18H,1-3,5-6,9-14,16H2
InChIKeyYBGZHYZIPZBCPR-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.15
Rot. Bonds8

About CID 70997265

CID 70997265 (PubChem CID 70997265) has the molecular formula C22H30BN4O2S and a molecular weight of 425.39 g/mol.

Molecular Properties

Compound NameCID 70997265
PubChem CID70997265
Molecular FormulaC22H30BN4O2S
Molecular Weight425.39 g/mol
Exact Mass425.22
IUPAC Name—
SMILESO=C([B]c1nncs1)N1CCN(Cc2cccc(OCCC3CCCCC3)c2)CC1
InChIInChI=1S/C22H30BN4O2S/c28-22(23-21-25-24-17-30-21)27-12-10-26(11-13-27)16-19-7-4-8-20(15-19)29-14-9-18-5-2-1-3-6-18/h4,7-8,15,17-18H,1-3,5-6,9-14,16H2
InChIKeyYBGZHYZIPZBCPR-UHFFFAOYSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70997265?
The IUPAC name of CID 70997265 (CID 70997265) is not available.
What is the SMILES notation for CID 70997265?
The canonical SMILES for CID 70997265 is O=C([B]c1nncs1)N1CCN(Cc2cccc(OCCC3CCCCC3)c2)CC1.
What is the InChIKey of CID 70997265?
The InChIKey is YBGZHYZIPZBCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BN4O2S/c28-22(23-21-25-24-17-30-21)27-12-10-26(11-13-27)16-19-7-4-8-20(15-19)29-14-9-18-5-2-1-3-6-18/h4,7-8,15,17-18H,1-3,5-6,9-14,16H2.
What are the key properties of CID 70997265?
CID 70997265 has a molecular weight of 425.39 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70997265 is sourced from PubChem (CID 70997265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).