2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate

C47H60N10O5S2 — CID 158683436

About 2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate

2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate (PubChem CID 158683436) has the molecular formula C47H60N10O5S2 and a molecular weight of 909.20 g/mol. Its IUPAC name is 2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate.

Molecular Properties

• Compound Name: 2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate
• PubChem CID: 158683436
• Molecular Formula: C47H60N10O5S2
• Molecular Weight: 909.20 g/mol
• Exact Mass: 908.42
• IUPAC Name: 2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate
• SMILES: CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2OC(=O)CN=[N+]=[N-])C1.CN(C)c1ccncc1.CN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.[N-]=[N+]=NCC(=O)O
• InChI: InChI=1S/C21H26N4O2S.C17H21NOS.C7H10N2.C2H3N3O2/c1-2-11-25(12-10-18-6-4-13-28-18)17-8-9-19-16(14-17)5-3-7-20(19)27-21(26)15-23-24-22;1-18(10-9-15-5-3-11-20-15)14-7-8-16-13(12-14)4-2-6-17(16)19;1-9(2)7-3-5-8-6-4-7;3-5-4-1-2(6)7/h3-7,13,17H,2,8-12,14-15H2,1H3;2-6,11,14,19H,7-10,12H2,1H3;3-6H,1-2H3;1H2,(H,6,7)/t17-;14-;;/m00../s1
• InChIKey: IFKUPQCOBZAHII-RQMIFYOSSA-N
• XLogP: 9.79
• TPSA: 203.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.20
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate?

The IUPAC name of 2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate (CID 158683436) is 2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate.

What is the SMILES notation for 2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate?

The canonical SMILES for 2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate is CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2OC(=O)CN=[N+]=[N-])C1.CN(C)c1ccncc1.CN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.[N-]=[N+]=NCC(=O)O.

What is the InChIKey of 2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate?

The InChIKey is IFKUPQCOBZAHII-RQMIFYOSSA-N. The full InChI is InChI=1S/C21H26N4O2S.C17H21NOS.C7H10N2.C2H3N3O2/c1-2-11-25(12-10-18-6-4-13-28-18)17-8-9-19-16(14-17)5-3-7-20(19)27-21(26)15-23-24-22;1-18(10-9-15-5-3-11-20-15)14-7-8-16-13(12-14)4-2-6-17(16)19;1-9(2)7-3-5-8-6-4-7;3-5-4-1-2(6)7/h3-7,13,17H,2,8-12,14-15H2,1H3;2-6,11,14,19H,7-10,12H2,1H3;3-6H,1-2H3;1H2,(H,6,7)/t17-;14-;;/m00../s1.

What are the key properties of 2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate?

2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate has a molecular weight of 909.20 g/mol, XLogP of 9.79, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate is sourced from PubChem (CID 158683436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).