2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate

C36H74N2O2 — CID 171658653

IUPAC2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
SMILESCCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)NCCCN(C)C
InChIInChI=1S/C36H74N2O2/c1-6-9-12-14-15-18-22-28-35(37-31-25-32-38(4)5)29-23-19-16-17-20-24-30-36(39)40-33-34(26-11-8-3)27-21-13-10-7-2/h34-35,37H,6-33H2,1-5H3
InChIKeyLRAPLCTZGPXYJS-UHFFFAOYSA-N
MW567.00 g/mol
LogP10.48
Rot. Bonds32

About 2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate

2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate (PubChem CID 171658653) has the molecular formula C36H74N2O2 and a molecular weight of 567.00 g/mol. Its IUPAC name is 2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate.

Molecular Properties

Compound Name2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
PubChem CID171658653
Molecular FormulaC36H74N2O2
Molecular Weight567.00 g/mol
Exact Mass566.58
IUPAC Name2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
SMILESCCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)NCCCN(C)C
InChIInChI=1S/C36H74N2O2/c1-6-9-12-14-15-18-22-28-35(37-31-25-32-38(4)5)29-23-19-16-17-20-24-30-36(39)40-33-34(26-11-8-3)27-21-13-10-7-2/h34-35,37H,6-33H2,1-5H3
InChIKeyLRAPLCTZGPXYJS-UHFFFAOYSA-N
XLogP10.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.00
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
CID 169107599
2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate
CID 169107676
bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane
CID 142531444
bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate
CID 146639394
2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate
CID 171658683
bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate
CID 170242558
2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate
CID 177227224
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
[2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
CID 177227093
1-O-[2-[3-(dimethylamino)propylamino]-3-(8-oxo-8-undecan-3-yloxyoctanoyl)oxypropyl] 8-O-undecan-3-yl octanedioate
CID 170657201
1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate
CID 170657145
bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate
CID 167279622

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate?
The IUPAC name of 2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate (CID 171658653) is 2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate.
What is the SMILES notation for 2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate?
The canonical SMILES for 2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate is CCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)NCCCN(C)C.
What is the InChIKey of 2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate?
The InChIKey is LRAPLCTZGPXYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74N2O2/c1-6-9-12-14-15-18-22-28-35(37-31-25-32-38(4)5)29-23-19-16-17-20-24-30-36(39)40-33-34(26-11-8-3)27-21-13-10-7-2/h34-35,37H,6-33H2,1-5H3.
What are the key properties of 2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate?
2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate has a molecular weight of 567.00 g/mol, XLogP of 10.48, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate is sourced from PubChem (CID 171658653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).