[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate

C44H84N2O7S — CID 175551763

IUPAC[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate
SMILESCCCCCCCCCCC(CCCCCCCCC)OC(=O)C(C)SCC(COC(=O)CCCCCCC)OC(=O)CCCN1CCN(CCO)CC1
InChIInChI=1S/C44H84N2O7S/c1-5-8-11-14-16-18-21-23-27-40(26-22-20-17-15-12-9-6-2)53-44(50)39(4)54-38-41(37-51-42(48)28-24-19-13-10-7-3)52-43(49)29-25-30-45-31-33-46(34-32-45)35-36-47/h39-41,47H,5-38H2,1-4H3
InChIKeyZTUDHBXOSHDBIW-UHFFFAOYSA-N
MW785.23 g/mol
LogP9.90
Rot. Bonds37

About [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate

[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate (PubChem CID 175551763) has the molecular formula C44H84N2O7S and a molecular weight of 785.23 g/mol. Its IUPAC name is [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate.

Molecular Properties

Compound Name[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate
PubChem CID175551763
Molecular FormulaC44H84N2O7S
Molecular Weight785.23 g/mol
Exact Mass784.60
IUPAC Name[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate
SMILESCCCCCCCCCCC(CCCCCCCCC)OC(=O)C(C)SCC(COC(=O)CCCCCCC)OC(=O)CCCN1CCN(CCO)CC1
InChIInChI=1S/C44H84N2O7S/c1-5-8-11-14-16-18-21-23-27-40(26-22-20-17-15-12-9-6-2)53-44(50)39(4)54-38-41(37-51-42(48)28-24-19-13-10-7-3)52-43(49)29-25-30-45-31-33-46(34-32-45)35-36-47/h39-41,47H,5-38H2,1-4H3
InChIKeyZTUDHBXOSHDBIW-UHFFFAOYSA-N
XLogP9.90
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.23
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate
CID 162764437
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
CID 134931177
[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 170918323
[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 118403652
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate
CID 162764275
2-undecanoyloxyhexyl undecanoate
CID 71464932
4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid
CID 167542214
bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate
CID 164730047
[(2S)-2-dodecanoyloxy-3-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131775823
[(2S)-1-decanoyloxy-3-(12-methyltridecanoyloxy)propan-2-yl] docosanoate
CID 131778705

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate?
The IUPAC name of [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate (CID 175551763) is [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate.
What is the SMILES notation for [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate?
The canonical SMILES for [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate is CCCCCCCCCCC(CCCCCCCCC)OC(=O)C(C)SCC(COC(=O)CCCCCCC)OC(=O)CCCN1CCN(CCO)CC1.
What is the InChIKey of [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate?
The InChIKey is ZTUDHBXOSHDBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84N2O7S/c1-5-8-11-14-16-18-21-23-27-40(26-22-20-17-15-12-9-6-2)53-44(50)39(4)54-38-41(37-51-42(48)28-24-19-13-10-7-3)52-43(49)29-25-30-45-31-33-46(34-32-45)35-36-47/h39-41,47H,5-38H2,1-4H3.
What are the key properties of [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate?
[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate has a molecular weight of 785.23 g/mol, XLogP of 9.90, 37 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate is sourced from PubChem (CID 175551763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).