N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine

C25H28N18 — CID 71023756

About N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine

N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine (PubChem CID 71023756) has the molecular formula C25H28N18 and a molecular weight of 580.63 g/mol. Its IUPAC name is N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine
• PubChem CID: 71023756
• Molecular Formula: C25H28N18
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.27
• IUPAC Name: N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine
• SMILES: c1cc(CNCCN(CCNCc2cccc(-c3nn[nH]n3)n2)Cc2cccc(-c3nn[nH]n3)n2)nc(-c2nn[nH]n2)c1
• InChI: InChI=1S/C25H28N18/c1-4-17(28-20(7-1)23-31-37-38-32-23)14-26-10-12-43(16-19-6-3-9-22(30-19)25-35-41-42-36-25)13-11-27-15-18-5-2-8-21(29-18)24-33-39-40-34-24/h1-9,26-27H,10-16H2,(H,31,32,37,38)(H,33,34,39,40)(H,35,36,41,42)
• InChIKey: DRTVQCNWPDFGFA-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 229.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine?

The IUPAC name of N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine (CID 71023756) is N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine.

What is the SMILES notation for N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine?

The canonical SMILES for N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine is c1cc(CNCCN(CCNCc2cccc(-c3nn[nH]n3)n2)Cc2cccc(-c3nn[nH]n3)n2)nc(-c2nn[nH]n2)c1.

What is the InChIKey of N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine?

The InChIKey is DRTVQCNWPDFGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N18/c1-4-17(28-20(7-1)23-31-37-38-32-23)14-26-10-12-43(16-19-6-3-9-22(30-19)25-35-41-42-36-25)13-11-27-15-18-5-2-8-21(29-18)24-33-39-40-34-24/h1-9,26-27H,10-16H2,(H,31,32,37,38)(H,33,34,39,40)(H,35,36,41,42).

What are the key properties of N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine?

N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine has a molecular weight of 580.63 g/mol, XLogP of -0.21, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 71023756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).