N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide

C48H72N4O5 — CID 3940468

About N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide

N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (PubChem CID 3940468) has the molecular formula C48H72N4O5 and a molecular weight of 785.13 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• PubChem CID: 3940468
• Molecular Formula: C48H72N4O5
• Molecular Weight: 785.13 g/mol
• Exact Mass: 784.55
• IUPAC Name: N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• SMILES: CCCCCCCCN(CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C48H72N4O5/c1-3-5-7-9-11-18-32-52(33-19-12-10-8-6-4-2)36-42-34-45(40-28-26-39(37-53)27-29-40)57-48(56-42)41-30-24-38(25-31-41)35-50-46(54)22-14-13-15-23-47(55)51-44-21-17-16-20-43(44)49/h16-17,20-21,24-31,42,45,48,53H,3-15,18-19,22-23,32-37,49H2,1-2H3,(H,50,54)(H,51,55)
• InChIKey: XGUKPFRXWHJGOD-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.13
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (CID 3940468) is N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is CCCCCCCCN(CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCCCC(=O)Nc3ccccc3N)cc2)O1.

What is the InChIKey of N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The InChIKey is XGUKPFRXWHJGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H72N4O5/c1-3-5-7-9-11-18-32-52(33-19-12-10-8-6-4-2)36-42-34-45(40-28-26-39(37-53)27-29-40)57-48(56-42)41-30-24-38(25-31-41)35-50-46(54)22-14-13-15-23-47(55)51-44-21-17-16-20-43(44)49/h16-17,20-21,24-31,42,45,48,53H,3-15,18-19,22-23,32-37,49H2,1-2H3,(H,50,54)(H,51,55).

What are the key properties of N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide has a molecular weight of 785.13 g/mol, XLogP of 10.53, 28 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 3940468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).