zinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate

C20H45N5O2Zn+2 — CID 139261928

IUPACzinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate
SMILESCCCCCCCCCC[C@H](N)C(=O)N1CCNCCNCCNCC1.O.[Zn+2]
InChIInChI=1S/C20H43N5O.H2O.Zn/c1-2-3-4-5-6-7-8-9-10-19(21)20(26)25-17-15-23-13-11-22-12-14-24-16-18-25;;/h19,22-24H,2-18,21H2,1H3;1H2;/q;;+2/t19-;;/m0../s1
InChIKeyHCNKMOSKXYGPBA-TXEPZDRESA-N
MW453.00 g/mol
LogP0.63
Rot. Bonds10

About zinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate

zinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate (PubChem CID 139261928) has the molecular formula C20H45N5O2Zn+2 and a molecular weight of 453.00 g/mol. Its IUPAC name is zinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate.

Molecular Properties

Compound Namezinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate
PubChem CID139261928
Molecular FormulaC20H45N5O2Zn+2
Molecular Weight453.00 g/mol
Exact Mass451.29
IUPAC Namezinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate
SMILESCCCCCCCCCC[C@H](N)C(=O)N1CCNCCNCCNCC1.O.[Zn+2]
InChIInChI=1S/C20H43N5O.H2O.Zn/c1-2-3-4-5-6-7-8-9-10-19(21)20(26)25-17-15-23-13-11-22-12-14-24-16-18-25;;/h19,22-24H,2-18,21H2,1H3;1H2;/q;;+2/t19-;;/m0../s1
InChIKeyHCNKMOSKXYGPBA-TXEPZDRESA-N
XLogP0.63
TPSA113.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.00
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 93315595
(2S)-2-amino-1-piperazin-1-ylpentan-1-one
CID 93255588
(2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide
CID 139261944
2-amino-4-methyl-1-piperazin-1-ylpentan-1-one;pentanoic acid
CID 175272777
2-octan-2-yloxy-1-piperazin-1-ylpropan-1-one
CID 43128277
2-methyl-1-piperazin-1-ylhexan-1-one
CID 53216088
2-amino-1-[4-(2-methylpropanoyl)piperazin-1-yl]hexan-1-one
CID 54870104
2-(piperazine-1-carbonyl)hexanamide
CID 154250198
4-(2-aminohexanoyl)piperazin-2-one
CID 60853843
2-amino-1-piperazin-1-ylhex-5-yn-1-one
CID 82505467
2-amino-1-(4-propylpiperazin-1-yl)hexan-1-one
CID 60854021
1-piperazin-1-ylpentadecan-1-one
CID 126705881

Frequently Asked Questions

What is the IUPAC name of zinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate?
The IUPAC name of zinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate (CID 139261928) is zinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate.
What is the SMILES notation for zinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate?
The canonical SMILES for zinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate is CCCCCCCCCC[C@H](N)C(=O)N1CCNCCNCCNCC1.O.[Zn+2].
What is the InChIKey of zinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate?
The InChIKey is HCNKMOSKXYGPBA-TXEPZDRESA-N. The full InChI is InChI=1S/C20H43N5O.H2O.Zn/c1-2-3-4-5-6-7-8-9-10-19(21)20(26)25-17-15-23-13-11-22-12-14-24-16-18-25;;/h19,22-24H,2-18,21H2,1H3;1H2;/q;;+2/t19-;;/m0../s1.
What are the key properties of zinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate?
zinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate has a molecular weight of 453.00 g/mol, XLogP of 0.63, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate is sourced from PubChem (CID 139261928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).