3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one

C59H121N5O2 — CID 145405491

IUPAC3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCCCCCCCCCN(CCC=O)CCCCCCCCC.CCCCCCCCCN(CCCCCCCCC)CCCN(CCCCCCCCC)CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C38H78N4O.C21H43NO/c1-5-8-11-14-17-20-23-28-40(29-24-21-18-15-12-9-6-2)31-26-32-41(30-25-22-19-16-13-10-7-3)33-27-38(43)42-36-34-39(4)35-37-42;1-3-5-7-9-11-13-15-18-22(20-17-21-23)19-16-14-12-10-8-6-4-2/h5-37H2,1-4H3;21H,3-20H2,1-2H3
InChIKeyKSNZEVWBFKNJDR-UHFFFAOYSA-N
MW932.65 g/mol
LogP15.77
Rot. Bonds50

About 3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 145405491) has the molecular formula C59H121N5O2 and a molecular weight of 932.65 g/mol. Its IUPAC name is 3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID145405491
Molecular FormulaC59H121N5O2
Molecular Weight932.65 g/mol
Exact Mass931.95
IUPAC Name3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCCCCCCCCCN(CCC=O)CCCCCCCCC.CCCCCCCCCN(CCCCCCCCC)CCCN(CCCCCCCCC)CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C38H78N4O.C21H43NO/c1-5-8-11-14-17-20-23-28-40(29-24-21-18-15-12-9-6-2)31-26-32-41(30-25-22-19-16-13-10-7-3)33-27-38(43)42-36-34-39(4)35-37-42;1-3-5-7-9-11-13-15-18-22(20-17-21-23)19-16-14-12-10-8-6-4-2/h5-37H2,1-4H3;21H,3-20H2,1-2H3
InChIKeyKSNZEVWBFKNJDR-UHFFFAOYSA-N
XLogP15.77
TPSA50.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.65
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylpiperazin-1-yl)heptadecan-1-one
CID 10043612
4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane
CID 170754847
3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide
CID 78320406
tert-butyl 4-[3-[di(nonyl)amino]propanoyl]piperazine-1-carboxylate
CID 129286619
1-(4-methylpiperazin-1-yl)hexan-1-one
CID 3470875
pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate
CID 142498838
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
5-(didecylamino)pentanal
CID 162037939
2-(didodecylamino)-1-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethanone
CID 129286382
2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone
CID 137387941
2-[2-(didodecylamino)ethyl-dodecylamino]-1-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethanone
CID 129293464
formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone
CID 168924589

Frequently Asked Questions

What is the IUPAC name of 3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 145405491) is 3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one is CCCCCCCCCN(CCC=O)CCCCCCCCC.CCCCCCCCCN(CCCCCCCCC)CCCN(CCCCCCCCC)CCC(=O)N1CCN(C)CC1.
What is the InChIKey of 3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is KSNZEVWBFKNJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78N4O.C21H43NO/c1-5-8-11-14-17-20-23-28-40(29-24-21-18-15-12-9-6-2)31-26-32-41(30-25-22-19-16-13-10-7-3)33-27-38(43)42-36-34-39(4)35-37-42;1-3-5-7-9-11-13-15-18-22(20-17-21-23)19-16-14-12-10-8-6-4-2/h5-37H2,1-4H3;21H,3-20H2,1-2H3.
What are the key properties of 3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 932.65 g/mol, XLogP of 15.77, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 145405491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).