3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate

C36H73N3O3 — CID 170739582

IUPAC3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate
SMILESCCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)NCCCN(C)C
InChIInChI=1S/C36H73N3O3/c1-6-9-12-13-15-20-26-34(38-36(41)37-30-23-31-39(4)5)27-21-16-14-17-22-28-35(40)42-32-29-33(24-18-10-7-2)25-19-11-8-3/h33-34H,6-32H2,1-5H3,(H2,37,38,41)
InChIKeyNGICVYMETGGFKL-UHFFFAOYSA-N
MW596.00 g/mol
LogP9.80
Rot. Bonds31

About 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate

3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate (PubChem CID 170739582) has the molecular formula C36H73N3O3 and a molecular weight of 596.00 g/mol. Its IUPAC name is 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate.

Molecular Properties

Compound Name3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate
PubChem CID170739582
Molecular FormulaC36H73N3O3
Molecular Weight596.00 g/mol
Exact Mass595.57
IUPAC Name3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate
SMILESCCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)NCCCN(C)C
InChIInChI=1S/C36H73N3O3/c1-6-9-12-13-15-20-26-34(38-36(41)37-30-23-31-39(4)5)27-21-16-14-17-22-28-35(40)42-32-29-33(24-18-10-7-2)25-19-11-8-3/h33-34H,6-32H2,1-5H3,(H2,37,38,41)
InChIKeyNGICVYMETGGFKL-UHFFFAOYSA-N
XLogP9.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.00
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate
CID 170739581
bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen
CID 176935630
bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate
CID 118403770
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate
CID 144641407
3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate
CID 172556956
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea
CID 129287958
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate?
The IUPAC name of 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate (CID 170739582) is 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate.
What is the SMILES notation for 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate?
The canonical SMILES for 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate is CCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)NCCCN(C)C.
What is the InChIKey of 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate?
The InChIKey is NGICVYMETGGFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73N3O3/c1-6-9-12-13-15-20-26-34(38-36(41)37-30-23-31-39(4)5)27-21-16-14-17-22-28-35(40)42-32-29-33(24-18-10-7-2)25-19-11-8-3/h33-34H,6-32H2,1-5H3,(H2,37,38,41).
What are the key properties of 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate?
3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate has a molecular weight of 596.00 g/mol, XLogP of 9.80, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate is sourced from PubChem (CID 170739582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).