[5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate

C30H59N3O4 — CID 170643425

IUPAC[5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCC(=O)NCCCNC(=O)CCCN(C)C
InChIInChI=1S/C30H59N3O4/c1-5-7-9-11-12-14-20-27(19-13-10-8-6-2)30(36)37-26-16-15-21-28(34)31-23-18-24-32-29(35)22-17-25-33(3)4/h27H,5-26H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyBWFJOCMVDOQBOJ-UHFFFAOYSA-N
MW525.82 g/mol
LogP6.00
Rot. Bonds26

About [5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate

[5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate (PubChem CID 170643425) has the molecular formula C30H59N3O4 and a molecular weight of 525.82 g/mol. Its IUPAC name is [5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate
PubChem CID170643425
Molecular FormulaC30H59N3O4
Molecular Weight525.82 g/mol
Exact Mass525.45
IUPAC Name[5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCC(=O)NCCCNC(=O)CCCN(C)C
InChIInChI=1S/C30H59N3O4/c1-5-7-9-11-12-14-20-27(19-13-10-8-6-2)30(36)37-26-16-15-21-28(34)31-23-18-24-32-29(35)22-17-25-33(3)4/h27H,5-26H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyBWFJOCMVDOQBOJ-UHFFFAOYSA-N
XLogP6.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.82
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate with MolForge

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Related Compounds

3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197
3-(dimethylamino)propyl 2-butylheptanoate
CID 90858053
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
4-(dimethylamino)-N-octadecylbutanamide
CID 126689670
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
N-[4-(dimethylamino)butyl]docosanamide
CID 87265167
N-[3-(dimethylamino)propyl]octadecanamide;hydrochloride
CID 3019212
decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate
CID 54276996
9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 134498199
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
6-(dimethylamino)-N-dodecylhexanamide;hydroiodide
CID 158720185

Frequently Asked Questions

What is the IUPAC name of [5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate?
The IUPAC name of [5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate (CID 170643425) is [5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate.
What is the SMILES notation for [5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate?
The canonical SMILES for [5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCC(=O)NCCCNC(=O)CCCN(C)C.
What is the InChIKey of [5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate?
The InChIKey is BWFJOCMVDOQBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N3O4/c1-5-7-9-11-12-14-20-27(19-13-10-8-6-2)30(36)37-26-16-15-21-28(34)31-23-18-24-32-29(35)22-17-25-33(3)4/h27H,5-26H2,1-4H3,(H,31,34)(H,32,35).
What are the key properties of [5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate?
[5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate has a molecular weight of 525.82 g/mol, XLogP of 6.00, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate is sourced from PubChem (CID 170643425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).