1-[4-[6-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]heptan-2-yl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cyclopropane;ethene

C50H60N6 — CID 142257047

About 1-[4-[6-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]heptan-2-yl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cyclopropane;ethene

1-[4-[6-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]heptan-2-yl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cyclopropane;ethene (PubChem CID 142257047) has the molecular formula C50H60N6 and a molecular weight of 745.07 g/mol. Its IUPAC name is 1-[4-[6-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]heptan-2-yl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cyclopropane;ethene.

Molecular Properties

• Compound Name: 1-[4-[6-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]heptan-2-yl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cyclopropane;ethene
• PubChem CID: 142257047
• Molecular Formula: C50H60N6
• Molecular Weight: 745.07 g/mol
• Exact Mass: 744.49
• IUPAC Name: 1-[4-[6-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]heptan-2-yl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cyclopropane;ethene
• SMILES: C1CC1.C=C.CC(CCCC(C)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1
• InChI: InChI=1S/C45H50N6.C3H6.C2H4/c1-36(40-22-18-38(19-23-40)30-50(32-42-14-3-7-26-46-42)33-43-15-4-8-27-47-43)12-11-13-37(2)41-24-20-39(21-25-41)31-51(34-44-16-5-9-28-48-44)35-45-17-6-10-29-49-45;1-2-3-1;1-2/h3-10,14-29,36-37H,11-13,30-35H2,1-2H3;1-3H2;1-2H2
• InChIKey: VDRKPOSQPQWLLO-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 58.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.07
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]heptan-2-yl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cyclopropane;ethene?

The IUPAC name of 1-[4-[6-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]heptan-2-yl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cyclopropane;ethene (CID 142257047) is 1-[4-[6-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]heptan-2-yl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cyclopropane;ethene.

What is the SMILES notation for 1-[4-[6-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]heptan-2-yl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cyclopropane;ethene?

The canonical SMILES for 1-[4-[6-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]heptan-2-yl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cyclopropane;ethene is C1CC1.C=C.CC(CCCC(C)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1.

What is the InChIKey of 1-[4-[6-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]heptan-2-yl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cyclopropane;ethene?

The InChIKey is VDRKPOSQPQWLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N6.C3H6.C2H4/c1-36(40-22-18-38(19-23-40)30-50(32-42-14-3-7-26-46-42)33-43-15-4-8-27-47-43)12-11-13-37(2)41-24-20-39(21-25-41)31-51(34-44-16-5-9-28-48-44)35-45-17-6-10-29-49-45;1-2-3-1;1-2/h3-10,14-29,36-37H,11-13,30-35H2,1-2H3;1-3H2;1-2H2.

What are the key properties of 1-[4-[6-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]heptan-2-yl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cyclopropane;ethene?

1-[4-[6-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]heptan-2-yl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cyclopropane;ethene has a molecular weight of 745.07 g/mol, XLogP of 11.72, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]heptan-2-yl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;cyclopropane;ethene is sourced from PubChem (CID 142257047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).