bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen

C49H101N3O4S — CID 176935630

IUPACbis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=S)NCCCN(C)C.[H][H].[H][H]
InChIInChI=1S/C49H97N3O4S.2H2/c1-7-11-21-30-44(31-22-12-8-2)38-42-55-47(53)36-27-19-15-17-25-34-46(51-49(57)50-40-29-41-52(5)6)35-26-18-16-20-28-37-48(54)56-43-39-45(32-23-13-9-3)33-24-14-10-4;;/h44-46H,7-43H2,1-6H3,(H2,50,51,57);2*1H
InChIKeyWXSXJQGITNIJAK-UHFFFAOYSA-N
MW828.43 g/mol
LogP14.14
Rot. Bonds43

About bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen

bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen (PubChem CID 176935630) has the molecular formula C49H101N3O4S and a molecular weight of 828.43 g/mol. Its IUPAC name is bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen.

Molecular Properties

Compound Namebis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen
PubChem CID176935630
Molecular FormulaC49H101N3O4S
Molecular Weight828.43 g/mol
Exact Mass827.75
IUPAC Namebis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=S)NCCCN(C)C.[H][H].[H][H]
InChIInChI=1S/C49H97N3O4S.2H2/c1-7-11-21-30-44(31-22-12-8-2)38-42-55-47(53)36-27-19-15-17-25-34-46(51-49(57)50-40-29-41-52(5)6)35-26-18-16-20-28-37-48(54)56-43-39-45(32-23-13-9-3)33-24-14-10-4;;/h44-46H,7-43H2,1-6H3,(H2,50,51,57);2*1H
InChIKeyWXSXJQGITNIJAK-UHFFFAOYSA-N
XLogP14.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.43
LogP ≤ 514.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate
CID 170739582
3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate
CID 170739581
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
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959

Frequently Asked Questions

What is the IUPAC name of bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen?
The IUPAC name of bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen (CID 176935630) is bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen.
What is the SMILES notation for bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen?
The canonical SMILES for bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen is CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=S)NCCCN(C)C.[H][H].[H][H].
What is the InChIKey of bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen?
The InChIKey is WXSXJQGITNIJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97N3O4S.2H2/c1-7-11-21-30-44(31-22-12-8-2)38-42-55-47(53)36-27-19-15-17-25-34-46(51-49(57)50-40-29-41-52(5)6)35-26-18-16-20-28-37-48(54)56-43-39-45(32-23-13-9-3)33-24-14-10-4;;/h44-46H,7-43H2,1-6H3,(H2,50,51,57);2*1H.
What are the key properties of bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen?
bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen has a molecular weight of 828.43 g/mol, XLogP of 14.14, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen is sourced from PubChem (CID 176935630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).