2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine

C50H100N16O16 — CID 167608217

IUPAC2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine
SMILESCc1cn(CCOCCOCCOCCN(CCOCCOCCN)CCOCCOCCOCCn2cc(C)nn2)nn1.[N-]=[N+]=NCCOCCOCCOCCN(CCOCCOCCN)CCOCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C28H54N8O8.C22H46N8O8/c1-27-25-35(32-30-27)7-13-41-19-23-43-21-17-39-11-5-34(4-10-38-16-15-37-9-3-29)6-12-40-18-22-44-24-20-42-14-8-36-26-28(2)31-33-36;23-1-7-31-13-16-34-10-4-30(5-11-35-17-21-37-19-14-32-8-2-26-28-24)6-12-36-18-22-38-20-15-33-9-3-27-29-25/h25-26H,3-24,29H2,1-2H3;1-23H2
InChIKeyKREVENXLHRCUIV-UHFFFAOYSA-N
MW1181.45 g/mol
LogP0.58
Rot. Bonds64

About 2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine

2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine (PubChem CID 167608217) has the molecular formula C50H100N16O16 and a molecular weight of 1181.45 g/mol. Its IUPAC name is 2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine
PubChem CID167608217
Molecular FormulaC50H100N16O16
Molecular Weight1181.45 g/mol
Exact Mass1180.75
IUPAC Name2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine
SMILESCc1cn(CCOCCOCCOCCN(CCOCCOCCN)CCOCCOCCOCCn2cc(C)nn2)nn1.[N-]=[N+]=NCCOCCOCCOCCN(CCOCCOCCN)CCOCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C28H54N8O8.C22H46N8O8/c1-27-25-35(32-30-27)7-13-41-19-23-43-21-17-39-11-5-34(4-10-38-16-15-37-9-3-29)6-12-40-18-22-44-24-20-42-14-8-36-26-28(2)31-33-36;23-1-7-31-13-16-34-10-4-30(5-11-35-17-21-37-19-14-32-8-2-26-28-24)6-12-36-18-22-38-20-15-33-9-3-27-29-25/h25-26H,3-24,29H2,1-2H3;1-23H2
InChIKeyKREVENXLHRCUIV-UHFFFAOYSA-N
XLogP0.58
TPSA365.14 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds64
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.45
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

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-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine (CID 167608217) is 2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine is Cc1cn(CCOCCOCCOCCN(CCOCCOCCN)CCOCCOCCOCCn2cc(C)nn2)nn1.[N-]=[N+]=NCCOCCOCCOCCN(CCOCCOCCN)CCOCCOCCOCCN=[N+]=[N-].
What is the InChIKey of 2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine?
The InChIKey is KREVENXLHRCUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N8O8.C22H46N8O8/c1-27-25-35(32-30-27)7-13-41-19-23-43-21-17-39-11-5-34(4-10-38-16-15-37-9-3-29)6-12-40-18-22-44-24-20-42-14-8-36-26-28(2)31-33-36;23-1-7-31-13-16-34-10-4-30(5-11-35-17-21-37-19-14-32-8-2-26-28-24)6-12-36-18-22-38-20-15-33-9-3-27-29-25/h25-26H,3-24,29H2,1-2H3;1-23H2.
What are the key properties of 2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine?
2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine has a molecular weight of 1181.45 g/mol, XLogP of 0.58, 64 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 167608217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).