N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine

C25H37NO4 — CID 25144507

About N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine

N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine (PubChem CID 25144507) has the molecular formula C25H37NO4 and a molecular weight of 452.80 g/mol. Its IUPAC name is N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine.

Molecular Properties

• Compound Name: N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine
• PubChem CID: 25144507
• Molecular Formula: C25H37NO4
• Molecular Weight: 452.80 g/mol
• Exact Mass: 452.50
• IUPAC Name: N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine
• SMILES: [2H]Oc1c([2H])c([2H])c(C([2H])(O[2H])C([2H])([2H])N([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1C([2H])([2H])O[2H]
• InChI: InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/i1D2,2D2,3D,4D,5D,6D2,7D2,8D2,9D2,10D,11D,12D2,13D,14D,15D2,16D2,17D2,18D,19D2,20D2,25D,27D,29D/hD2
• InChIKey: GIIZNNXWQWCKIB-GHNJFXCISA-N
• XLogP: 4.11
• TPSA: 81.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.80
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine?

The IUPAC name of N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine (CID 25144507) is N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine.

What is the SMILES notation for N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine?

The canonical SMILES for N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine is [2H]Oc1c([2H])c([2H])c(C([2H])(O[2H])C([2H])([2H])N([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1C([2H])([2H])O[2H].

What is the InChIKey of N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine?

The InChIKey is GIIZNNXWQWCKIB-GHNJFXCISA-N. The full InChI is InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/i1D2,2D2,3D,4D,5D,6D2,7D2,8D2,9D2,10D,11D,12D2,13D,14D,15D2,16D2,17D2,18D,19D2,20D2,25D,27D,29D/hD2.

What are the key properties of N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine?

N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine has a molecular weight of 452.80 g/mol, XLogP of 4.11, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine is sourced from PubChem (CID 25144507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).