N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide

C55H110N2O6 — CID 176935640

IUPACN-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide
SMILESCCCCCCCCCCCCCCCCCCOCCN(CCOCCCCCCCCCCCCCCCCCC)C(=O)CCC(=O)NCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C55H110N2O6/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-47-61-50-45-57(53(59)41-40-52(58)56-44-42-55(5,6)63-49-43-54(3,4)60-7)46-51-62-48-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h8-51H2,1-7H3,(H,56,58)
InChIKeyIPZFWHFAPINCAG-UHFFFAOYSA-N
MW895.49 g/mol
LogP15.27
Rot. Bonds51

About N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide

N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide (PubChem CID 176935640) has the molecular formula C55H110N2O6 and a molecular weight of 895.49 g/mol. Its IUPAC name is N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide.

Molecular Properties

Compound NameN-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide
PubChem CID176935640
Molecular FormulaC55H110N2O6
Molecular Weight895.49 g/mol
Exact Mass894.84
IUPAC NameN-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide
SMILESCCCCCCCCCCCCCCCCCCOCCN(CCOCCCCCCCCCCCCCCCCCC)C(=O)CCC(=O)NCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C55H110N2O6/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-47-61-50-45-57(53(59)41-40-52(58)56-44-42-55(5,6)63-49-43-54(3,4)60-7)46-51-62-48-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h8-51H2,1-7H3,(H,56,58)
InChIKeyIPZFWHFAPINCAG-UHFFFAOYSA-N
XLogP15.27
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.49
LogP ≤ 515.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide
CID 176573211
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
N-[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-4-oxobutyl]dodecanamide
CID 122631868
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate
CID 123562045
3,3-dimethyldecan-2-yl N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]carbamate
CID 166970083
[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate
CID 163236256
N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine
CID 167283849
3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate
CID 88586333
[4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate
CID 178033504
N,N-bis(2-ethoxyethyl)dodecanamide
CID 87526086
2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
CID 164754179

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide?
The IUPAC name of N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide (CID 176935640) is N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide.
What is the SMILES notation for N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide?
The canonical SMILES for N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide is CCCCCCCCCCCCCCCCCCOCCN(CCOCCCCCCCCCCCCCCCCCC)C(=O)CCC(=O)NCCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide?
The InChIKey is IPZFWHFAPINCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H110N2O6/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-47-61-50-45-57(53(59)41-40-52(58)56-44-42-55(5,6)63-49-43-54(3,4)60-7)46-51-62-48-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h8-51H2,1-7H3,(H,56,58).
What are the key properties of N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide?
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide has a molecular weight of 895.49 g/mol, XLogP of 15.27, 51 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide is sourced from PubChem (CID 176935640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).