CID 59965299

C23H21AlN3O4S — CID 59965299

IUPAC—
SMILESO=S(=O)(c1ccc(O[Al]Oc2cccc3cccnc23)c2ncccc12)N1CCCCC1
InChIInChI=1S/C14H16N2O3S.C9H7NO.Al/c17-12-6-7-13(11-5-4-8-15-14(11)12)20(18,19)16-9-2-1-3-10-16;11-8-5-1-3-7-4-2-6-10-9(7)8;/h4-8,17H,1-3,9-10H2;1-6,11H;/q;;+2/p-2
InChIKeyAIZZZXFEFOJTBW-UHFFFAOYSA-L
MW462.49 g/mol
LogP3.95
Rot. Bonds6

About CID 59965299

CID 59965299 (PubChem CID 59965299) has the molecular formula C23H21AlN3O4S and a molecular weight of 462.49 g/mol.

Molecular Properties

Compound NameCID 59965299
PubChem CID59965299
Molecular FormulaC23H21AlN3O4S
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Name—
SMILESO=S(=O)(c1ccc(O[Al]Oc2cccc3cccnc23)c2ncccc12)N1CCCCC1
InChIInChI=1S/C14H16N2O3S.C9H7NO.Al/c17-12-6-7-13(11-5-4-8-15-14(11)12)20(18,19)16-9-2-1-3-10-16;11-8-5-1-3-7-4-2-6-10-9(7)8;/h4-8,17H,1-3,9-10H2;1-6,11H;/q;;+2/p-2
InChIKeyAIZZZXFEFOJTBW-UHFFFAOYSA-L
XLogP3.95
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 59965299?
The IUPAC name of CID 59965299 (CID 59965299) is not available.
What is the SMILES notation for CID 59965299?
The canonical SMILES for CID 59965299 is O=S(=O)(c1ccc(O[Al]Oc2cccc3cccnc23)c2ncccc12)N1CCCCC1.
What is the InChIKey of CID 59965299?
The InChIKey is AIZZZXFEFOJTBW-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H16N2O3S.C9H7NO.Al/c17-12-6-7-13(11-5-4-8-15-14(11)12)20(18,19)16-9-2-1-3-10-16;11-8-5-1-3-7-4-2-6-10-9(7)8;/h4-8,17H,1-3,9-10H2;1-6,11H;/q;;+2/p-2.
What are the key properties of CID 59965299?
CID 59965299 has a molecular weight of 462.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59965299 is sourced from PubChem (CID 59965299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).