heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate

C44H84N2O5S — CID 171634414

IUPACheptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate
SMILESCCCCCCCCCCCCCOC(=O)CCSCCC(C(=O)NC1CCN(C)CC1)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H84N2O5S/c1-5-8-11-14-17-18-19-20-21-24-27-36-50-42(47)33-38-52-37-32-41(43(48)45-39-30-34-46(4)35-31-39)44(49)51-40(28-25-22-15-12-9-6-2)29-26-23-16-13-10-7-3/h39-41H,5-38H2,1-4H3,(H,45,48)
InChIKeyOXAVBDCNNZQXBU-UHFFFAOYSA-N
MW753.23 g/mol
LogP11.59
Rot. Bonds36

About heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate

heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate (PubChem CID 171634414) has the molecular formula C44H84N2O5S and a molecular weight of 753.23 g/mol. Its IUPAC name is heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate
PubChem CID171634414
Molecular FormulaC44H84N2O5S
Molecular Weight753.23 g/mol
Exact Mass752.61
IUPAC Nameheptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate
SMILESCCCCCCCCCCCCCOC(=O)CCSCCC(C(=O)NC1CCN(C)CC1)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H84N2O5S/c1-5-8-11-14-17-18-19-20-21-24-27-36-50-42(47)33-38-52-37-32-41(43(48)45-39-30-34-46(4)35-31-39)44(49)51-40(28-25-22-15-12-9-6-2)29-26-23-16-13-10-7-3/h39-41H,5-38H2,1-4H3,(H,45,48)
InChIKeyOXAVBDCNNZQXBU-UHFFFAOYSA-N
XLogP11.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.23
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604162
2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634339
hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate
CID 171634338
[15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate
CID 177026657
9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate
CID 177260362
CID 173301944
CID 173301944
bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate
CID 171604196
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007
heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
CID 171634513
heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
CID 171634332
bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604237
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate?
The IUPAC name of heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate (CID 171634414) is heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate.
What is the SMILES notation for heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate?
The canonical SMILES for heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate is CCCCCCCCCCCCCOC(=O)CCSCCC(C(=O)NC1CCN(C)CC1)C(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate?
The InChIKey is OXAVBDCNNZQXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84N2O5S/c1-5-8-11-14-17-18-19-20-21-24-27-36-50-42(47)33-38-52-37-32-41(43(48)45-39-30-34-46(4)35-31-39)44(49)51-40(28-25-22-15-12-9-6-2)29-26-23-16-13-10-7-3/h39-41H,5-38H2,1-4H3,(H,45,48).
What are the key properties of heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate?
heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate has a molecular weight of 753.23 g/mol, XLogP of 11.59, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate is sourced from PubChem (CID 171634414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).