CID 59965295

C35H44AlN2O3 — CID 59965295

IUPAC—
SMILESCCCCCC(=O)c1ccnc2c(O[Al]Oc3c(C(C)CCC(CC)CCCC)ccc4cccnc34)cccc12
InChIInChI=1S/C20H29NO.C15H17NO2.Al/c1-4-6-8-16(5-2)11-10-15(3)18-13-12-17-9-7-14-21-19(17)20(18)22;1-2-3-4-7-13(17)11-9-10-16-15-12(11)6-5-8-14(15)18;/h7,9,12-16,22H,4-6,8,10-11H2,1-3H3;5-6,8-10,18H,2-4,7H2,1H3;/q;;+2/p-2
InChIKeyRLOOTELEHSYBHC-UHFFFAOYSA-L
MW567.73 g/mol
LogP9.64
Rot. Bonds17

About CID 59965295

CID 59965295 (PubChem CID 59965295) has the molecular formula C35H44AlN2O3 and a molecular weight of 567.73 g/mol.

Molecular Properties

Compound NameCID 59965295
PubChem CID59965295
Molecular FormulaC35H44AlN2O3
Molecular Weight567.73 g/mol
Exact Mass567.32
IUPAC Name—
SMILESCCCCCC(=O)c1ccnc2c(O[Al]Oc3c(C(C)CCC(CC)CCCC)ccc4cccnc34)cccc12
InChIInChI=1S/C20H29NO.C15H17NO2.Al/c1-4-6-8-16(5-2)11-10-15(3)18-13-12-17-9-7-14-21-19(17)20(18)22;1-2-3-4-7-13(17)11-9-10-16-15-12(11)6-5-8-14(15)18;/h7,9,12-16,22H,4-6,8,10-11H2,1-3H3;5-6,8-10,18H,2-4,7H2,1H3;/q;;+2/p-2
InChIKeyRLOOTELEHSYBHC-UHFFFAOYSA-L
XLogP9.64
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59965295?
The IUPAC name of CID 59965295 (CID 59965295) is not available.
What is the SMILES notation for CID 59965295?
The canonical SMILES for CID 59965295 is CCCCCC(=O)c1ccnc2c(O[Al]Oc3c(C(C)CCC(CC)CCCC)ccc4cccnc34)cccc12.
What is the InChIKey of CID 59965295?
The InChIKey is RLOOTELEHSYBHC-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H29NO.C15H17NO2.Al/c1-4-6-8-16(5-2)11-10-15(3)18-13-12-17-9-7-14-21-19(17)20(18)22;1-2-3-4-7-13(17)11-9-10-16-15-12(11)6-5-8-14(15)18;/h7,9,12-16,22H,4-6,8,10-11H2,1-3H3;5-6,8-10,18H,2-4,7H2,1H3;/q;;+2/p-2.
What are the key properties of CID 59965295?
CID 59965295 has a molecular weight of 567.73 g/mol, XLogP of 9.64, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59965295 is sourced from PubChem (CID 59965295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).