6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate

C50H98N2O6S — CID 176602826

IUPAC6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate
SMILESCCCCCCCCOC(=O)OCC(C)(C)CCCCCN(CCCCCCOC(=O)CC(CCCCCCCC)CCCCCCCC)C(=O)SCCCCN(C)C
InChIInChI=1S/C50H98N2O6S/c1-8-11-14-17-20-26-35-46(36-27-21-18-15-12-9-2)44-47(53)56-41-32-24-22-29-39-52(48(54)59-43-34-31-38-51(6)7)40-30-25-28-37-50(4,5)45-58-49(55)57-42-33-23-19-16-13-10-3/h46H,8-45H2,1-7H3
InChIKeySGGZECONHMTXOI-UHFFFAOYSA-N
MW855.41 g/mol
LogP15.19
Rot. Bonds43

About 6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate

6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate (PubChem CID 176602826) has the molecular formula C50H98N2O6S and a molecular weight of 855.41 g/mol. Its IUPAC name is 6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate.

Molecular Properties

Compound Name6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate
PubChem CID176602826
Molecular FormulaC50H98N2O6S
Molecular Weight855.41 g/mol
Exact Mass854.71
IUPAC Name6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate
SMILESCCCCCCCCOC(=O)OCC(C)(C)CCCCCN(CCCCCCOC(=O)CC(CCCCCCCC)CCCCCCCC)C(=O)SCCCCN(C)C
InChIInChI=1S/C50H98N2O6S/c1-8-11-14-17-20-26-35-46(36-27-21-18-15-12-9-2)44-47(53)56-41-32-24-22-29-39-52(48(54)59-43-34-31-38-51(6)7)40-30-25-28-37-50(4,5)45-58-49(55)57-42-33-23-19-16-13-10-3/h46H,8-45H2,1-7H3
InChIKeySGGZECONHMTXOI-UHFFFAOYSA-N
XLogP15.19
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.41
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate
CID 176602716
3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate
CID 118403754
6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate
CID 170176272
9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate
CID 170176245
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate
CID 118168848
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 170176224
6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-3-(3-propyldecanoyloxy)-2-(3-propyldecanoyloxymethyl)propyl] 1-O-heptyl hexanedioate
CID 170176242
[7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate
CID 176602453
1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate
CID 170176390
dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate
CID 169321287
nonyl 3-butyloctadecanoate
CID 175017137

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate?
The IUPAC name of 6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate (CID 176602826) is 6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate.
What is the SMILES notation for 6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate?
The canonical SMILES for 6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate is CCCCCCCCOC(=O)OCC(C)(C)CCCCCN(CCCCCCOC(=O)CC(CCCCCCCC)CCCCCCCC)C(=O)SCCCCN(C)C.
What is the InChIKey of 6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate?
The InChIKey is SGGZECONHMTXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98N2O6S/c1-8-11-14-17-20-26-35-46(36-27-21-18-15-12-9-2)44-47(53)56-41-32-24-22-29-39-52(48(54)59-43-34-31-38-51(6)7)40-30-25-28-37-50(4,5)45-58-49(55)57-42-33-23-19-16-13-10-3/h46H,8-45H2,1-7H3.
What are the key properties of 6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate?
6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate has a molecular weight of 855.41 g/mol, XLogP of 15.19, 43 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate is sourced from PubChem (CID 176602826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).