dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate)

C69H123Al2N3O15 — CID 170846595

IUPACdialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate)
SMILESCCCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)[O-].CCCCCCCCCCCCCCCCC/C([O-])=N\[C@@H](CCC(=O)[O-])C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O.[Al+3].[Al+3]
InChIInChI=1S/3C23H43NO5.2Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;;/h3*20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);;/q;;;2*+3/p-6/t3*20-;;/m000../s1
InChIKeyBRGKNMJAFJDJNH-QVAZYVOZSA-H
MW1288.71 g/mol
LogP10.23
Rot. Bonds63

About dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate)

dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate) (PubChem CID 170846595) has the molecular formula C69H123Al2N3O15 and a molecular weight of 1288.71 g/mol. Its IUPAC name is dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate).

Molecular Properties

Compound Namedialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate)
PubChem CID170846595
Molecular FormulaC69H123Al2N3O15
Molecular Weight1288.71 g/mol
Exact Mass1287.86
IUPAC Namedialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate)
SMILESCCCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)[O-].CCCCCCCCCCCCCCCCC/C([O-])=N\[C@@H](CCC(=O)[O-])C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O.[Al+3].[Al+3]
InChIInChI=1S/3C23H43NO5.2Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;;/h3*20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);;/q;;;2*+3/p-6/t3*20-;;/m000../s1
InChIKeyBRGKNMJAFJDJNH-QVAZYVOZSA-H
XLogP10.23
TPSA335.06 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds63
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.71
LogP ≤ 510.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)
CID 173022348
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
CID 173283992
calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate
CID 102267636

Frequently Asked Questions

What is the IUPAC name of dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate)?
The IUPAC name of dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate) (CID 170846595) is dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate).
What is the SMILES notation for dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate)?
The canonical SMILES for dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate) is CCCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)[O-].CCCCCCCCCCCCCCCCC/C([O-])=N\[C@@H](CCC(=O)[O-])C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O.[Al+3].[Al+3].
What is the InChIKey of dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate)?
The InChIKey is BRGKNMJAFJDJNH-QVAZYVOZSA-H. The full InChI is InChI=1S/3C23H43NO5.2Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;;/h3*20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);;/q;;;2*+3/p-6/t3*20-;;/m000../s1.
What are the key properties of dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate)?
dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate) has a molecular weight of 1288.71 g/mol, XLogP of 10.23, 63 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate) is sourced from PubChem (CID 170846595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).