zinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate

C22H42N2O3Zn — CID 6454261

IUPACzinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate
SMILESCCCCCCCCCCCCCCC/C([O-])=N/CCCC[C@H](N)C(=O)[O-].[Zn+2]
InChIInChI=1S/C22H44N2O3.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(25)24-19-16-15-17-20(23)22(26)27;/h20H,2-19,23H2,1H3,(H,24,25)(H,26,27);/q;+2/p-2/t20-;/m0./s1
InChIKeyQTJIDVREANZTNX-BDQAORGHSA-L
MW447.98 g/mol
LogP3.47
Rot. Bonds20

About zinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate

zinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate (PubChem CID 6454261) has the molecular formula C22H42N2O3Zn and a molecular weight of 447.98 g/mol. Its IUPAC name is zinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate.

Molecular Properties

Compound Namezinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate
PubChem CID6454261
Molecular FormulaC22H42N2O3Zn
Molecular Weight447.98 g/mol
Exact Mass446.25
IUPAC Namezinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate
SMILESCCCCCCCCCCCCCCC/C([O-])=N/CCCC[C@H](N)C(=O)[O-].[Zn+2]
InChIInChI=1S/C22H44N2O3.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(25)24-19-16-15-17-20(23)22(26)27;/h20H,2-19,23H2,1H3,(H,24,25)(H,26,27);/q;+2/p-2/t20-;/m0./s1
InChIKeyQTJIDVREANZTNX-BDQAORGHSA-L
XLogP3.47
TPSA101.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.98
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze zinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate 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

lithium 2-aminohexanoate
CID 162134290
sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate
CID 102408292
sodium N-(4-sulfobutyl)tridecanimidate
CID 101284390
sodium N-(4-sulfobutyl)octanimidate
CID 101284371
sodium N-(4-sulfobutyl)heptadecanimidate
CID 101284406
potassium N-(4-sulfobutyl)hexadecanimidate
CID 101284404
sodium (2R)-2-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 87959337
potassium N-(3-sulfopropyl)icosanimidate
CID 101283713
potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698
potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate
CID 101355855
disodium;2-aminopentanedioate;dodecan-1-ol
CID 174776149
(2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium
CID 162716509

Frequently Asked Questions

What is the IUPAC name of zinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate?
The IUPAC name of zinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate (CID 6454261) is zinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate.
What is the SMILES notation for zinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate?
The canonical SMILES for zinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate is CCCCCCCCCCCCCCC/C([O-])=N/CCCC[C@H](N)C(=O)[O-].[Zn+2].
What is the InChIKey of zinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate?
The InChIKey is QTJIDVREANZTNX-BDQAORGHSA-L. The full InChI is InChI=1S/C22H44N2O3.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(25)24-19-16-15-17-20(23)22(26)27;/h20H,2-19,23H2,1H3,(H,24,25)(H,26,27);/q;+2/p-2/t20-;/m0./s1.
What are the key properties of zinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate?
zinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate has a molecular weight of 447.98 g/mol, XLogP of 3.47, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate is sourced from PubChem (CID 6454261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).