N-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide

C41H56N6O5+2 — CID 22887403

IUPACN-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide
SMILESCC(C(=O)NCCCOCCCNC(=O)NCCCOCCCNC(O)C(C)[n+]1ccc(-c2ccccc2)cc1)[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C41H54N6O5/c1-33(46-25-17-37(18-26-46)35-13-5-3-6-14-35)39(48)42-21-9-29-51-31-11-23-44-41(50)45-24-12-32-52-30-10-22-43-40(49)34(2)47-27-19-38(20-28-47)36-15-7-4-8-16-36/h3-8,13-20,25-28,33-34,39,42,48H,9-12,21-24,29-32H2,1-2H3,(H-2,43,44,45,49,50)/p+2
InChIKeyZARNSQCVNZVDMH-UHFFFAOYSA-P
MW712.94 g/mol
LogP4.33
Rot. Bonds23

About N-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide

N-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide (PubChem CID 22887403) has the molecular formula C41H56N6O5+2 and a molecular weight of 712.94 g/mol. Its IUPAC name is N-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide
PubChem CID22887403
Molecular FormulaC41H56N6O5+2
Molecular Weight712.94 g/mol
Exact Mass712.43
IUPAC NameN-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide
SMILESCC(C(=O)NCCCOCCCNC(=O)NCCCOCCCNC(O)C(C)[n+]1ccc(-c2ccccc2)cc1)[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C41H54N6O5/c1-33(46-25-17-37(18-26-46)35-13-5-3-6-14-35)39(48)42-21-9-29-51-31-11-23-44-41(50)45-24-12-32-52-30-10-22-43-40(49)34(2)47-27-19-38(20-28-47)36-15-7-4-8-16-36/h3-8,13-20,25-28,33-34,39,42,48H,9-12,21-24,29-32H2,1-2H3,(H-2,43,44,45,49,50)/p+2
InChIKeyZARNSQCVNZVDMH-UHFFFAOYSA-P
XLogP4.33
TPSA128.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.94
LogP ≤ 54.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of N-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide (CID 22887403) is N-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for N-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for N-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide is CC(C(=O)NCCCOCCCNC(=O)NCCCOCCCNC(O)C(C)[n+]1ccc(-c2ccccc2)cc1)[n+]1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide?
The InChIKey is ZARNSQCVNZVDMH-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H54N6O5/c1-33(46-25-17-37(18-26-46)35-13-5-3-6-14-35)39(48)42-21-9-29-51-31-11-23-44-41(50)45-24-12-32-52-30-10-22-43-40(49)34(2)47-27-19-38(20-28-47)36-15-7-4-8-16-36/h3-8,13-20,25-28,33-34,39,42,48H,9-12,21-24,29-32H2,1-2H3,(H-2,43,44,45,49,50)/p+2.
What are the key properties of N-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide?
N-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide has a molecular weight of 712.94 g/mol, XLogP of 4.33, 23 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-[3-[[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)propyl]amino]propoxy]propylcarbamoylamino]propoxy]propyl]-2-(4-phenylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 22887403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).