N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine

C52H92N2O2 — CID 139955843

IUPACN-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine
SMILESCCCCCCCCN(CCCCCCC)CCCCOCc1cccc(-c2cccc(COCCCCN(CCCCCCC)CCCCCCCC)c2)c1
InChIInChI=1S/C52H92N2O2/c1-5-9-13-17-21-25-39-53(37-23-19-15-11-7-3)41-27-29-43-55-47-49-33-31-35-51(45-49)52-36-32-34-50(46-52)48-56-44-30-28-42-54(38-24-20-16-12-8-4)40-26-22-18-14-10-6-2/h31-36,45-46H,5-30,37-44,47-48H2,1-4H3
InChIKeyUVQLVFOTOOSQRW-UHFFFAOYSA-N
MW777.32 g/mol
LogP15.21
Rot. Bonds41

About N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine

N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine (PubChem CID 139955843) has the molecular formula C52H92N2O2 and a molecular weight of 777.32 g/mol. Its IUPAC name is N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine.

Molecular Properties

Compound NameN-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine
PubChem CID139955843
Molecular FormulaC52H92N2O2
Molecular Weight777.32 g/mol
Exact Mass776.72
IUPAC NameN-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine
SMILESCCCCCCCCN(CCCCCCC)CCCCOCc1cccc(-c2cccc(COCCCCN(CCCCCCC)CCCCCCCC)c2)c1
InChIInChI=1S/C52H92N2O2/c1-5-9-13-17-21-25-39-53(37-23-19-15-11-7-3)41-27-29-43-55-47-49-33-31-35-51(45-49)52-36-32-34-50(46-52)48-56-44-30-28-42-54(38-24-20-16-12-8-4)40-26-22-18-14-10-6-2/h31-36,45-46H,5-30,37-44,47-48H2,1-4H3
InChIKeyUVQLVFOTOOSQRW-UHFFFAOYSA-N
XLogP15.21
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.32
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine with MolForge

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Related Compounds

N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine
CID 139954217
N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine
CID 139955896
5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954791
5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139955480
5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139955664
N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine
CID 139955839
[3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate
CID 139954987
[3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate
CID 139954114
1-(hexoxymethyl)-3-methylbenzene
CID 91805813
[3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate
CID 139955091
1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene
CID 139954468
3-(hexoxymethyl)benzenecarbothioamide
CID 29002420

Frequently Asked Questions

What is the IUPAC name of N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine?
The IUPAC name of N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine (CID 139955843) is N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine.
What is the SMILES notation for N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine?
The canonical SMILES for N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine is CCCCCCCCN(CCCCCCC)CCCCOCc1cccc(-c2cccc(COCCCCN(CCCCCCC)CCCCCCCC)c2)c1.
What is the InChIKey of N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine?
The InChIKey is UVQLVFOTOOSQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H92N2O2/c1-5-9-13-17-21-25-39-53(37-23-19-15-11-7-3)41-27-29-43-55-47-49-33-31-35-51(45-49)52-36-32-34-50(46-52)48-56-44-30-28-42-54(38-24-20-16-12-8-4)40-26-22-18-14-10-6-2/h31-36,45-46H,5-30,37-44,47-48H2,1-4H3.
What are the key properties of N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine?
N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine has a molecular weight of 777.32 g/mol, XLogP of 15.21, 41 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine is sourced from PubChem (CID 139955843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).