CID 58803398

C18H18AlN3O — CID 58803398

IUPAC—
SMILES[Al]Oc1ccccc1-c1nc2cccnc2n1C1CCCCC1
InChIInChI=1S/C18H19N3O.Al/c22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;/h4-6,9-13,22H,1-3,7-8H2;/q;+1/p-1
InChIKeyMCBUSMFRGHOFCX-UHFFFAOYSA-M
MW319.34 g/mol
LogP4.07
Rot. Bonds3

About CID 58803398

CID 58803398 (PubChem CID 58803398) has the molecular formula C18H18AlN3O and a molecular weight of 319.34 g/mol.

Molecular Properties

Compound NameCID 58803398
PubChem CID58803398
Molecular FormulaC18H18AlN3O
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name—
SMILES[Al]Oc1ccccc1-c1nc2cccnc2n1C1CCCCC1
InChIInChI=1S/C18H19N3O.Al/c22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;/h4-6,9-13,22H,1-3,7-8H2;/q;+1/p-1
InChIKeyMCBUSMFRGHOFCX-UHFFFAOYSA-M
XLogP4.07
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58803398?
The IUPAC name of CID 58803398 (CID 58803398) is not available.
What is the SMILES notation for CID 58803398?
The canonical SMILES for CID 58803398 is [Al]Oc1ccccc1-c1nc2cccnc2n1C1CCCCC1.
What is the InChIKey of CID 58803398?
The InChIKey is MCBUSMFRGHOFCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N3O.Al/c22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;/h4-6,9-13,22H,1-3,7-8H2;/q;+1/p-1.
What are the key properties of CID 58803398?
CID 58803398 has a molecular weight of 319.34 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58803398 is sourced from PubChem (CID 58803398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).