N-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine

C15H21N11 — CID 102395317

IUPACN-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine
SMILESC#CCN(CC#C)Cc1cnnn1CCN(CCN=[N+]=[N-])CCN=[N+]=[N-]
InChIInChI=1S/C15H21N11/c1-3-7-25(8-4-2)14-15-13-20-23-26(15)12-11-24(9-5-18-21-16)10-6-19-22-17/h1-2,13H,5-12,14H2
InChIKeyPPVDLVPUTXTBDQ-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.27
Rot. Bonds13

About N-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine

N-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine (PubChem CID 102395317) has the molecular formula C15H21N11 and a molecular weight of 355.41 g/mol. Its IUPAC name is N-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine
PubChem CID102395317
Molecular FormulaC15H21N11
Molecular Weight355.41 g/mol
Exact Mass355.20
IUPAC NameN-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine
SMILESC#CCN(CC#C)Cc1cnnn1CCN(CCN=[N+]=[N-])CCN=[N+]=[N-]
InChIInChI=1S/C15H21N11/c1-3-7-25(8-4-2)14-15-13-20-23-26(15)12-11-24(9-5-18-21-16)10-6-19-22-17/h1-2,13H,5-12,14H2
InChIKeyPPVDLVPUTXTBDQ-UHFFFAOYSA-N
XLogP1.27
TPSA134.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine?
The IUPAC name of N-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine (CID 102395317) is N-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine.
What is the SMILES notation for N-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine?
The canonical SMILES for N-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine is C#CCN(CC#C)Cc1cnnn1CCN(CCN=[N+]=[N-])CCN=[N+]=[N-].
What is the InChIKey of N-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine?
The InChIKey is PPVDLVPUTXTBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N11/c1-3-7-25(8-4-2)14-15-13-20-23-26(15)12-11-24(9-5-18-21-16)10-6-19-22-17/h1-2,13H,5-12,14H2.
What are the key properties of N-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine?
N-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine has a molecular weight of 355.41 g/mol, XLogP of 1.27, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine is sourced from PubChem (CID 102395317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).