3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate

C45H90N2O5S — CID 164875712

IUPAC3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCNCCCC(=O)OC(CCCCCCC)CCCCCCC.CN1CCCC(CSO)C1
InChIInChI=1S/C38H75NO4.C7H15NOS/c1-5-9-13-17-21-27-35(28-22-18-14-10-6-2)42-37(40)31-25-33-39-34-26-32-38(41)43-36(29-23-19-15-11-7-3)30-24-20-16-12-8-4;1-8-4-2-3-7(5-8)6-10-9/h35-36,39H,5-34H2,1-4H3;7,9H,2-6H2,1H3
InChIKeyOIYYBDHNGXQKRK-UHFFFAOYSA-N
MW771.29 g/mol
LogP12.94
Rot. Bonds36

About 3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate

3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate (PubChem CID 164875712) has the molecular formula C45H90N2O5S and a molecular weight of 771.29 g/mol. Its IUPAC name is 3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate.

Molecular Properties

Compound Name3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
PubChem CID164875712
Molecular FormulaC45H90N2O5S
Molecular Weight771.29 g/mol
Exact Mass770.66
IUPAC Name3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCNCCCC(=O)OC(CCCCCCC)CCCCCCC.CN1CCCC(CSO)C1
InChIInChI=1S/C38H75NO4.C7H15NOS/c1-5-9-13-17-21-27-35(28-22-18-14-10-6-2)42-37(40)31-25-33-39-34-26-32-38(41)43-36(29-23-19-15-11-7-3)30-24-20-16-12-8-4;1-8-4-2-3-7(5-8)6-10-9/h35-36,39H,5-34H2,1-4H3;7,9H,2-6H2,1H3
InChIKeyOIYYBDHNGXQKRK-UHFFFAOYSA-N
XLogP12.94
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.29
LogP ≤ 512.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate with MolForge

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Related Compounds

tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate
CID 174256020
pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 174235646
octacosan-10-yl octadecanoate
CID 158256200
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
The IUPAC name of 3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate (CID 164875712) is 3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate.
What is the SMILES notation for 3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
The canonical SMILES for 3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate is CCCCCCCC(CCCCCCC)OC(=O)CCCNCCCC(=O)OC(CCCCCCC)CCCCCCC.CN1CCCC(CSO)C1.
What is the InChIKey of 3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
The InChIKey is OIYYBDHNGXQKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75NO4.C7H15NOS/c1-5-9-13-17-21-27-35(28-22-18-14-10-6-2)42-37(40)31-25-33-39-34-26-32-38(41)43-36(29-23-19-15-11-7-3)30-24-20-16-12-8-4;1-8-4-2-3-7(5-8)6-10-9/h35-36,39H,5-34H2,1-4H3;7,9H,2-6H2,1H3.
What are the key properties of 3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate has a molecular weight of 771.29 g/mol, XLogP of 12.94, 36 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate is sourced from PubChem (CID 164875712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).