ethane;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol

C25H45N7O — CID 168903332

About ethane;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol

ethane;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol (PubChem CID 168903332) has the molecular formula C25H45N7O and a molecular weight of 459.68 g/mol. Its IUPAC name is ethane;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol.

Molecular Properties

• Compound Name: ethane;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol
• PubChem CID: 168903332
• Molecular Formula: C25H45N7O
• Molecular Weight: 459.68 g/mol
• Exact Mass: 459.37
• IUPAC Name: ethane;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol
• SMILES: CC.CNCCN(C)C(C)CN1C2CCC1CN(C(/C=C(\N)c1ccccc1O)=C(N)N)C2
• InChI: InChI=1S/C23H39N7O.C2H6/c1-16(28(3)11-10-27-2)13-30-17-8-9-18(30)15-29(14-17)21(23(25)26)12-20(24)19-6-4-5-7-22(19)31;1-2/h4-7,12,16-18,27,31H,8-11,13-15,24-26H2,1-3H3;1-2H3/b20-12-
• InChIKey: DMMARTVPHCRBNW-GRWWMUSUSA-N
• XLogP: 1.49
• TPSA: 120.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.68
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?

The IUPAC name of ethane;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol (CID 168903332) is ethane;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol.

What is the SMILES notation for ethane;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?

The canonical SMILES for ethane;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol is CC.CNCCN(C)C(C)CN1C2CCC1CN(C(/C=C(\N)c1ccccc1O)=C(N)N)C2.

What is the InChIKey of ethane;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?

The InChIKey is DMMARTVPHCRBNW-GRWWMUSUSA-N. The full InChI is InChI=1S/C23H39N7O.C2H6/c1-16(28(3)11-10-27-2)13-30-17-8-9-18(30)15-29(14-17)21(23(25)26)12-20(24)19-6-4-5-7-22(19)31;1-2/h4-7,12,16-18,27,31H,8-11,13-15,24-26H2,1-3H3;1-2H3/b20-12-;.

What are the key properties of ethane;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?

ethane;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol has a molecular weight of 459.68 g/mol, XLogP of 1.49, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 168903332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).