[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate

C51H103NO4S — CID 123937474

IUPAC[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCCC(CNC(=O)OCCC(C)(C)OCCC(C)(C)OC)SCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H103NO4S/c1-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-48(47-52-49(53)55-44-42-51(5,6)56-45-43-50(3,4)54-7)57-46-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-2/h48H,8-47H2,1-7H3,(H,52,53)
InChIKeyWIGJLCPHEKXJTD-UHFFFAOYSA-N
MW826.45 g/mol
LogP17.12
Rot. Bonds46

About [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate

[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate (PubChem CID 123937474) has the molecular formula C51H103NO4S and a molecular weight of 826.45 g/mol. Its IUPAC name is [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate.

Molecular Properties

Compound Name[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate
PubChem CID123937474
Molecular FormulaC51H103NO4S
Molecular Weight826.45 g/mol
Exact Mass825.76
IUPAC Name[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCCC(CNC(=O)OCCC(C)(C)OCCC(C)(C)OC)SCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H103NO4S/c1-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-48(47-52-49(53)55-44-42-51(5,6)56-45-43-50(3,4)54-7)57-46-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-2/h48H,8-47H2,1-7H3,(H,52,53)
InChIKeyWIGJLCPHEKXJTD-UHFFFAOYSA-N
XLogP17.12
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.45
LogP ≤ 517.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate
CID 123351469
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
3,3-dimethyldecan-2-yl N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]carbamate
CID 166970083
[2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate
CID 126747782
ethane;[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-methylcarbamate
CID 143339482
2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide
CID 123414340
nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
CID 142542973
N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide
CID 123787342
propyl N-[3-[4-(1-methoxy-2-methylpropan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]carbamate
CID 90975054
2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate
CID 135127349
N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine
CID 167283849
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide
CID 176935640

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate?
The IUPAC name of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate (CID 123937474) is [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate.
What is the SMILES notation for [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate?
The canonical SMILES for [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate is CCCCCCCCCCCCCCCCCCCC(CNC(=O)OCCC(C)(C)OCCC(C)(C)OC)SCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate?
The InChIKey is WIGJLCPHEKXJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H103NO4S/c1-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-48(47-52-49(53)55-44-42-51(5,6)56-45-43-50(3,4)54-7)57-46-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-2/h48H,8-47H2,1-7H3,(H,52,53).
What are the key properties of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate?
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate has a molecular weight of 826.45 g/mol, XLogP of 17.12, 46 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate is sourced from PubChem (CID 123937474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).