[1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate

C21H35N9O9 — CID 132553196

IUPAC[1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate
SMILESCCC(COCC(CN=[N+]=[N-])OC(C)=O)(COCC(CN=[N+]=[N-])OC(C)=O)COCC(CN=[N+]=[N-])OC(C)=O
InChIInChI=1S/C21H35N9O9/c1-5-21(12-34-9-18(6-25-28-22)37-15(2)31,13-35-10-19(7-26-29-23)38-16(3)32)14-36-11-20(8-27-30-24)39-17(4)33/h18-20H,5-14H2,1-4H3
InChIKeyYRSRJCQIGGNZTH-UHFFFAOYSA-N
MW557.57 g/mol
LogP3.16
Rot. Bonds22

About [1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate

[1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate (PubChem CID 132553196) has the molecular formula C21H35N9O9 and a molecular weight of 557.57 g/mol. Its IUPAC name is [1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate
PubChem CID132553196
Molecular FormulaC21H35N9O9
Molecular Weight557.57 g/mol
Exact Mass557.26
IUPAC Name[1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate
SMILESCCC(COCC(CN=[N+]=[N-])OC(C)=O)(COCC(CN=[N+]=[N-])OC(C)=O)COCC(CN=[N+]=[N-])OC(C)=O
InChIInChI=1S/C21H35N9O9/c1-5-21(12-34-9-18(6-25-28-22)37-15(2)31,13-35-10-19(7-26-29-23)38-16(3)32)14-36-11-20(8-27-30-24)39-17(4)33/h18-20H,5-14H2,1-4H3
InChIKeyYRSRJCQIGGNZTH-UHFFFAOYSA-N
XLogP3.16
TPSA252.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate
CID 102211334
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate
CID 16742820
1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl acetate
CID 130245716
acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 159434114
2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate
CID 166582209
(313C)heptan-4-yl acetate
CID 117065532
1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol
CID 118403092
ethyl (3S)-4-azido-3-hydroxybutanoate
CID 10888398
ethyl 4-azido-3-hydroxybutanoate
CID 14685344
[(1R)-2-azido-1-(6-methyl-2-pyridinyl)ethyl] acetate
CID 86600247
1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate
CID 166858964
[1-chloro-3-(chloromethoxy)propan-2-yl] acetate
CID 172857835

Frequently Asked Questions

What is the IUPAC name of [1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate?
The IUPAC name of [1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate (CID 132553196) is [1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate.
What is the SMILES notation for [1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate?
The canonical SMILES for [1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate is CCC(COCC(CN=[N+]=[N-])OC(C)=O)(COCC(CN=[N+]=[N-])OC(C)=O)COCC(CN=[N+]=[N-])OC(C)=O.
What is the InChIKey of [1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate?
The InChIKey is YRSRJCQIGGNZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N9O9/c1-5-21(12-34-9-18(6-25-28-22)37-15(2)31,13-35-10-19(7-26-29-23)38-16(3)32)14-36-11-20(8-27-30-24)39-17(4)33/h18-20H,5-14H2,1-4H3.
What are the key properties of [1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate?
[1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate has a molecular weight of 557.57 g/mol, XLogP of 3.16, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate is sourced from PubChem (CID 132553196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).