2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine

C20H30N10O3 — CID 102395322

IUPAC2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine
SMILESC#CCOCC(C)(COCC#C)COCc1cn(CCN(CCN=[N+]=[N-])CCN=[N+]=[N-])nn1
InChIInChI=1S/C20H30N10O3/c1-4-12-31-16-20(3,17-32-13-5-2)18-33-15-19-14-30(28-25-19)11-10-29(8-6-23-26-21)9-7-24-27-22/h1-2,14H,6-13,15-18H2,3H3
InChIKeyCIDWIUSWNHSUHF-UHFFFAOYSA-N
MW458.53 g/mol
LogP2.02
Rot. Bonds19

About 2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine

2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine (PubChem CID 102395322) has the molecular formula C20H30N10O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine.

Molecular Properties

Compound Name2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine
PubChem CID102395322
Molecular FormulaC20H30N10O3
Molecular Weight458.53 g/mol
Exact Mass458.25
IUPAC Name2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine
SMILESC#CCOCC(C)(COCC#C)COCc1cn(CCN(CCN=[N+]=[N-])CCN=[N+]=[N-])nn1
InChIInChI=1S/C20H30N10O3/c1-4-12-31-16-20(3,17-32-13-5-2)18-33-15-19-14-30(28-25-19)11-10-29(8-6-23-26-21)9-7-24-27-22/h1-2,14H,6-13,15-18H2,3H3
InChIKeyCIDWIUSWNHSUHF-UHFFFAOYSA-N
XLogP2.02
TPSA159.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine?
The IUPAC name of 2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine (CID 102395322) is 2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine.
What is the SMILES notation for 2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine?
The canonical SMILES for 2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine is C#CCOCC(C)(COCC#C)COCc1cn(CCN(CCN=[N+]=[N-])CCN=[N+]=[N-])nn1.
What is the InChIKey of 2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine?
The InChIKey is CIDWIUSWNHSUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N10O3/c1-4-12-31-16-20(3,17-32-13-5-2)18-33-15-19-14-30(28-25-19)11-10-29(8-6-23-26-21)9-7-24-27-22/h1-2,14H,6-13,15-18H2,3H3.
What are the key properties of 2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine?
2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine has a molecular weight of 458.53 g/mol, XLogP of 2.02, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine is sourced from PubChem (CID 102395322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).