ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine

C50H108N2O4 — CID 168891923

IUPACethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine
SMILESCC.CCCCCCCCC(CCCCCCCC)OC.CCCCCCCCCCCCCCCCNCCCCCCCC=O.CCCCCN.O=CO
InChIInChI=1S/C24H49NO.C18H38O.C5H13N.C2H6.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-25-23-20-17-14-15-18-21-24-26;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-2-3-4-5-6;1-2;2-1-3/h24-25H,2-23H2,1H3;18H,4-17H2,1-3H3;2-6H2,1H3;1-2H3;1H,(H,2,3)
InChIKeyTWFJYILYUBWTIP-UHFFFAOYSA-N
MW801.42 g/mol
LogP15.96
Rot. Bonds41

About ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine

ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine (PubChem CID 168891923) has the molecular formula C50H108N2O4 and a molecular weight of 801.42 g/mol. Its IUPAC name is ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine.

Molecular Properties

Compound Nameethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine
PubChem CID168891923
Molecular FormulaC50H108N2O4
Molecular Weight801.42 g/mol
Exact Mass800.83
IUPAC Nameethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine
SMILESCC.CCCCCCCCC(CCCCCCCC)OC.CCCCCCCCCCCCCCCCNCCCCCCCC=O.CCCCCN.O=CO
InChIInChI=1S/C24H49NO.C18H38O.C5H13N.C2H6.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-25-23-20-17-14-15-18-21-24-26;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-2-3-4-5-6;1-2;2-1-3/h24-25H,2-23H2,1H3;18H,4-17H2,1-3H3;2-6H2,1H3;1-2H3;1H,(H,2,3)
InChIKeyTWFJYILYUBWTIP-UHFFFAOYSA-N
XLogP15.96
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.42
LogP ≤ 515.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine 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

8-aminooctanal;7-methoxytetradecane;propane
CID 168894528
butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate
CID 168894548
8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane
CID 156709958
formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane
CID 170754942
5-[4-(tridecylamino)butyl]undecane-1,11-diamine
CID 139942223
N'-pentyltridecane-1,13-diamine
CID 174397381
ethane;N'-pentylbutane-1,4-diamine
CID 171066485
N'-dodecylheptane-1,7-diamine
CID 122537296
heptan-1-amine;N-nonylnonan-1-amine
CID 175163208
hexan-1-amine;N-hexylhexan-1-amine
CID 118077352
formic acid;heptan-1-amine
CID 144828464
decan-1-amine;formic acid
CID 157494086

Frequently Asked Questions

What is the IUPAC name of ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine?
The IUPAC name of ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine (CID 168891923) is ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine.
What is the SMILES notation for ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine?
The canonical SMILES for ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine is CC.CCCCCCCCC(CCCCCCCC)OC.CCCCCCCCCCCCCCCCNCCCCCCCC=O.CCCCCN.O=CO.
What is the InChIKey of ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine?
The InChIKey is TWFJYILYUBWTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO.C18H38O.C5H13N.C2H6.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-25-23-20-17-14-15-18-21-24-26;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-2-3-4-5-6;1-2;2-1-3/h24-25H,2-23H2,1H3;18H,4-17H2,1-3H3;2-6H2,1H3;1-2H3;1H,(H,2,3).
What are the key properties of ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine?
ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine has a molecular weight of 801.42 g/mol, XLogP of 15.96, 41 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine is sourced from PubChem (CID 168891923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).