7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one

C58H114N2O — CID 163296532

IUPAC7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one
SMILESC=C(CCCCCCCCCCC(CCCCCCCCCCC(=O)C(CCCC)CCCCCC)N(CCCNC)C(=C)CCCCCCCC)C(CC)CCCCCC
InChIInChI=1S/C58H114N2O/c1-9-14-18-21-31-36-44-54(7)60(52-42-51-59-8)57(48-39-32-27-23-22-26-30-35-43-53(6)55(13-5)46-37-19-15-10-2)49-40-33-28-24-25-29-34-41-50-58(61)56(45-17-12-4)47-38-20-16-11-3/h55-57,59H,6-7,9-52H2,1-5,8H3
InChIKeyWXEAAQHRXJFTDP-UHFFFAOYSA-N
MW855.56 g/mol
LogP19.23
Rot. Bonds51

About 7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one

7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one (PubChem CID 163296532) has the molecular formula C58H114N2O and a molecular weight of 855.56 g/mol. Its IUPAC name is 7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one.

Molecular Properties

Compound Name7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one
PubChem CID163296532
Molecular FormulaC58H114N2O
Molecular Weight855.56 g/mol
Exact Mass854.89
IUPAC Name7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one
SMILESC=C(CCCCCCCCCCC(CCCCCCCCCCC(=O)C(CCCC)CCCCCC)N(CCCNC)C(=C)CCCCCCCC)C(CC)CCCCCC
InChIInChI=1S/C58H114N2O/c1-9-14-18-21-31-36-44-54(7)60(52-42-51-59-8)57(48-39-32-27-23-22-26-30-35-43-53(6)55(13-5)46-37-19-15-10-2)49-40-33-28-24-25-29-34-41-50-58(61)56(45-17-12-4)47-38-20-16-11-3/h55-57,59H,6-7,9-52H2,1-5,8H3
InChIKeyWXEAAQHRXJFTDP-UHFFFAOYSA-N
XLogP19.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds51
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.56
LogP ≤ 519.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butylnonan-2-one;N'-[1-(3-butylnon-1-en-2-yloxy)icosan-10-yl]-N'-dec-1-en-2-yl-N-methylpropane-1,3-diamine
CID 156799399
5-ethylpentadecan-6-one
CID 114966402
1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate
CID 171541859
but-1-ene;2-but-3-enyloctylcyclopropane;N'-dec-1-en-2-yl-N-methyl-N'-(19-methylicos-19-en-10-yl)propane-1,3-diamine;undecane
CID 153370650
1-(7,31-dibutyl-8,30-dimethylideneheptatriacontan-19-yl)-1,2,2-trimethylhydrazine
CID 155248787
5-ethylundecan-4-one
CID 11687075
(6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one
CID 88890446
bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate
CID 174350889
3-(aminomethyl)hexadecan-4-one
CID 116575209
2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate
CID 146431090
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate
CID 146431089
4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate
CID 168878534

Frequently Asked Questions

What is the IUPAC name of 7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one?
The IUPAC name of 7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one (CID 163296532) is 7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one.
What is the SMILES notation for 7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one?
The canonical SMILES for 7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one is C=C(CCCCCCCCCCC(CCCCCCCCCCC(=O)C(CCCC)CCCCCC)N(CCCNC)C(=C)CCCCCCCC)C(CC)CCCCCC.
What is the InChIKey of 7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one?
The InChIKey is WXEAAQHRXJFTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H114N2O/c1-9-14-18-21-31-36-44-54(7)60(52-42-51-59-8)57(48-39-32-27-23-22-26-30-35-43-53(6)55(13-5)46-37-19-15-10-2)49-40-33-28-24-25-29-34-41-50-58(61)56(45-17-12-4)47-38-20-16-11-3/h55-57,59H,6-7,9-52H2,1-5,8H3.
What are the key properties of 7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one?
7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one has a molecular weight of 855.56 g/mol, XLogP of 19.23, 51 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-19-[dec-1-en-2-yl-[3-(methylamino)propyl]amino]-31-ethyl-30-methylideneheptatriacontan-8-one is sourced from PubChem (CID 163296532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).