N-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate

C47H97NO3 — CID 157043286

IUPACN-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate
SMILESCCCCCC.CCCCCCCCC(=O)N(CCCC)C(CCCC)CCCCCC.CCCCCCCCC(CCCCCC)COC=O
InChIInChI=1S/C24H49NO.C17H34O2.C6H14/c1-5-9-13-15-16-18-21-24(26)25(22-12-8-4)23(19-11-7-3)20-17-14-10-6-2;1-3-5-7-9-10-12-14-17(15-19-16-18)13-11-8-6-4-2;1-3-5-6-4-2/h23H,5-22H2,1-4H3;16-17H,3-15H2,1-2H3;3-6H2,1-2H3
InChIKeyQMEBXUXCLSIWTF-UHFFFAOYSA-N
MW724.30 g/mol
LogP15.98
Rot. Bonds37

About N-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate

N-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate (PubChem CID 157043286) has the molecular formula C47H97NO3 and a molecular weight of 724.30 g/mol. Its IUPAC name is N-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate.

Molecular Properties

Compound NameN-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate
PubChem CID157043286
Molecular FormulaC47H97NO3
Molecular Weight724.30 g/mol
Exact Mass723.75
IUPAC NameN-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate
SMILESCCCCCC.CCCCCCCCC(=O)N(CCCC)C(CCCC)CCCCCC.CCCCCCCCC(CCCCCC)COC=O
InChIInChI=1S/C24H49NO.C17H34O2.C6H14/c1-5-9-13-15-16-18-21-24(26)25(22-12-8-4)23(19-11-7-3)20-17-14-10-6-2;1-3-5-7-9-10-12-14-17(15-19-16-18)13-11-8-6-4-2;1-3-5-6-4-2/h23H,5-22H2,1-4H3;16-17H,3-15H2,1-2H3;3-6H2,1-2H3
InChIKeyQMEBXUXCLSIWTF-UHFFFAOYSA-N
XLogP15.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.30
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

bis(2-butyloctyl) 10-[decyl-[5-(dibutylamino)pentanoyl]amino]nonadecanedioate
CID 154645653
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate
CID 154645637
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428
bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate
CID 174350889
2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate
CID 171640456
methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate
CID 123456537
bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate
CID 154645646
bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate
CID 171658857
1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate
CID 146552089
2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate
CID 169107790

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate?
The IUPAC name of N-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate (CID 157043286) is N-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate.
What is the SMILES notation for N-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate?
The canonical SMILES for N-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate is CCCCCC.CCCCCCCCC(=O)N(CCCC)C(CCCC)CCCCCC.CCCCCCCCC(CCCCCC)COC=O.
What is the InChIKey of N-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate?
The InChIKey is QMEBXUXCLSIWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO.C17H34O2.C6H14/c1-5-9-13-15-16-18-21-24(26)25(22-12-8-4)23(19-11-7-3)20-17-14-10-6-2;1-3-5-7-9-10-12-14-17(15-19-16-18)13-11-8-6-4-2;1-3-5-6-4-2/h23H,5-22H2,1-4H3;16-17H,3-15H2,1-2H3;3-6H2,1-2H3.
What are the key properties of N-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate?
N-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate has a molecular weight of 724.30 g/mol, XLogP of 15.98, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate is sourced from PubChem (CID 157043286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).