2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide

C57H119N5O4 — CID 170754819

IUPAC2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide
SMILESCCCCCCCCCN(CC=O)CCN(CCCCCCCCC)CCCCCCCCC.CCCCCCCCCNCC(C)COC(=O)CCCCC.CCCN(C)CCNC=O
InChIInChI=1S/C31H64N2O.C19H39NO2.C7H16N2O/c1-4-7-10-13-16-19-22-25-32(26-23-20-17-14-11-8-5-2)28-29-33(30-31-34)27-24-21-18-15-12-9-6-3;1-4-6-8-9-10-11-13-15-20-16-18(3)17-22-19(21)14-12-7-5-2;1-3-5-9(2)6-4-8-7-10/h31H,4-30H2,1-3H3;18,20H,4-17H2,1-3H3;7H,3-6H2,1-2H3,(H,8,10)
InChIKeyZWCQXZLIEIXQED-UHFFFAOYSA-N
MW938.61 g/mol
LogP14.20
Rot. Bonds51

About 2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide

2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide (PubChem CID 170754819) has the molecular formula C57H119N5O4 and a molecular weight of 938.61 g/mol. Its IUPAC name is 2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide.

Molecular Properties

Compound Name2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide
PubChem CID170754819
Molecular FormulaC57H119N5O4
Molecular Weight938.61 g/mol
Exact Mass937.93
IUPAC Name2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide
SMILESCCCCCCCCCN(CC=O)CCN(CCCCCCCCC)CCCCCCCCC.CCCCCCCCCNCC(C)COC(=O)CCCCC.CCCN(C)CCNC=O
InChIInChI=1S/C31H64N2O.C19H39NO2.C7H16N2O/c1-4-7-10-13-16-19-22-25-32(26-23-20-17-14-11-8-5-2)28-29-33(30-31-34)27-24-21-18-15-12-9-6-3;1-4-6-8-9-10-11-13-15-20-16-18(3)17-22-19(21)14-12-7-5-2;1-3-5-9(2)6-4-8-7-10/h31H,4-30H2,1-3H3;18,20H,4-17H2,1-3H3;7H,3-6H2,1-2H3,(H,8,10)
InChIKeyZWCQXZLIEIXQED-UHFFFAOYSA-N
XLogP14.20
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds51
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.61
LogP ≤ 514.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 5-[nonyl(2-oxoethyl)amino]pentanoate
CID 168924532
N-[2-[hexyl(methyl)amino]ethyl]formamide
CID 54347817
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
2-[decyl-[2-[decyl(nonyl)amino]ethyl]amino]acetaldehyde
CID 145405508
dodecyl 4-[(4-dodecoxy-4-oxobutyl)-[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]butanoate;dodecyl 4-[3-[(4-dodecoxy-4-oxobutyl)-methylamino]propylamino]butanoate;dodecyl 4-[4-[[3-[(4-dodecoxy-4-oxobutyl)-(4-oxo-4-tridecoxybutyl)amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]butanoate
CID 159015987
2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate
CID 174287107
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 135234095
6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid
CID 175392355
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747

Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide?
The IUPAC name of 2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide (CID 170754819) is 2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide.
What is the SMILES notation for 2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide?
The canonical SMILES for 2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide is CCCCCCCCCN(CC=O)CCN(CCCCCCCCC)CCCCCCCCC.CCCCCCCCCNCC(C)COC(=O)CCCCC.CCCN(C)CCNC=O.
What is the InChIKey of 2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide?
The InChIKey is ZWCQXZLIEIXQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64N2O.C19H39NO2.C7H16N2O/c1-4-7-10-13-16-19-22-25-32(26-23-20-17-14-11-8-5-2)28-29-33(30-31-34)27-24-21-18-15-12-9-6-3;1-4-6-8-9-10-11-13-15-20-16-18(3)17-22-19(21)14-12-7-5-2;1-3-5-9(2)6-4-8-7-10/h31H,4-30H2,1-3H3;18,20H,4-17H2,1-3H3;7H,3-6H2,1-2H3,(H,8,10).
What are the key properties of 2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide?
2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide has a molecular weight of 938.61 g/mol, XLogP of 14.20, 51 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide is sourced from PubChem (CID 170754819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).