dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate

C48H91NO5S — CID 167167924

IUPACdipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)OC(CCCCCCC)CCCCCCC)CC(=O)SC1CCN(CC)CC1
InChIInChI=1S/C48H91NO5S/c1-6-11-15-19-23-31-43(32-24-20-16-12-7-2)53-46(50)35-27-29-42(41-48(52)55-45-37-39-49(10-5)40-38-45)30-28-36-47(51)54-44(33-25-21-17-13-8-3)34-26-22-18-14-9-4/h42-45H,6-41H2,1-5H3
InChIKeyCSTRZCQQEBJQPR-UHFFFAOYSA-N
MW794.32 g/mol
LogP14.34
Rot. Bonds38

About dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate

dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate (PubChem CID 167167924) has the molecular formula C48H91NO5S and a molecular weight of 794.32 g/mol. Its IUPAC name is dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate.

Molecular Properties

Compound Namedipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate
PubChem CID167167924
Molecular FormulaC48H91NO5S
Molecular Weight794.32 g/mol
Exact Mass793.66
IUPAC Namedipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)OC(CCCCCCC)CCCCCCC)CC(=O)SC1CCN(CC)CC1
InChIInChI=1S/C48H91NO5S/c1-6-11-15-19-23-31-43(32-24-20-16-12-7-2)53-46(50)35-27-29-42(41-48(52)55-45-37-39-49(10-5)40-38-45)30-28-36-47(51)54-44(33-25-21-17-13-8-3)34-26-22-18-14-9-4/h42-45H,6-41H2,1-5H3
InChIKeyCSTRZCQQEBJQPR-UHFFFAOYSA-N
XLogP14.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.32
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate with MolForge

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Related Compounds

pentadecan-8-yl 4-[(1-ethylpiperidin-4-yl)sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875542
pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875539
dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate
CID 174256020
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
octacosan-10-yl octadecanoate
CID 158256200
icosan-10-yl decanoate
CID 152733830
heptadecan-9-yl hexanoate
CID 163299458
undecan-6-yl octadecanoate
CID 164901581
icosan-8-yl dodecanoate
CID 175390267
[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 118403652
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865

Frequently Asked Questions

What is the IUPAC name of dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate?
The IUPAC name of dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate (CID 167167924) is dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate.
What is the SMILES notation for dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate?
The canonical SMILES for dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate is CCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)OC(CCCCCCC)CCCCCCC)CC(=O)SC1CCN(CC)CC1.
What is the InChIKey of dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate?
The InChIKey is CSTRZCQQEBJQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91NO5S/c1-6-11-15-19-23-31-43(32-24-20-16-12-7-2)53-46(50)35-27-29-42(41-48(52)55-45-37-39-49(10-5)40-38-45)30-28-36-47(51)54-44(33-25-21-17-13-8-3)34-26-22-18-14-9-4/h42-45H,6-41H2,1-5H3.
What are the key properties of dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate?
dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate has a molecular weight of 794.32 g/mol, XLogP of 14.34, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate is sourced from PubChem (CID 167167924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).