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

C50H101N3O5 — CID 170739581

IUPAC3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate
SMILESCCCCCC(CCCCC)CCOC=O.CCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)NCCCN(C)C
InChIInChI=1S/C36H73N3O3.C14H28O2/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;1-3-5-7-9-14(10-8-6-4-2)11-12-16-13-15/h33-34H,6-32H2,1-5H3,(H2,37,38,41);13-14H,3-12H2,1-2H3
InChIKeyCMPKUZUKLOSPHD-UHFFFAOYSA-N
MW824.37 g/mol
LogP14.12
Rot. Bonds43

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

3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate (PubChem CID 170739581) has the molecular formula C50H101N3O5 and a molecular weight of 824.37 g/mol. Its IUPAC name is 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate.

Molecular Properties

Compound Name3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate
PubChem CID170739581
Molecular FormulaC50H101N3O5
Molecular Weight824.37 g/mol
Exact Mass823.77
IUPAC Name3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate
SMILESCCCCCC(CCCCC)CCOC=O.CCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)NCCCN(C)C
InChIInChI=1S/C36H73N3O3.C14H28O2/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;1-3-5-7-9-14(10-8-6-4-2)11-12-16-13-15/h33-34H,6-32H2,1-5H3,(H2,37,38,41);13-14H,3-12H2,1-2H3
InChIKeyCMPKUZUKLOSPHD-UHFFFAOYSA-N
XLogP14.12
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.37
LogP ≤ 514.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate
CID 170739582
bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen
CID 176935630
formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate
CID 144641407
bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate
CID 118403770
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
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;3-pentyloctyl formate?
The IUPAC name of 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate (CID 170739581) is 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate.
What is the SMILES notation for 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate?
The canonical SMILES for 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate is CCCCCC(CCCCC)CCOC=O.CCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)NCCCN(C)C.
What is the InChIKey of 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate?
The InChIKey is CMPKUZUKLOSPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73N3O3.C14H28O2/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;1-3-5-7-9-14(10-8-6-4-2)11-12-16-13-15/h33-34H,6-32H2,1-5H3,(H2,37,38,41);13-14H,3-12H2,1-2H3.
What are the key properties of 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate?
3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate has a molecular weight of 824.37 g/mol, XLogP of 14.12, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate is sourced from PubChem (CID 170739581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).