N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide

C46H93NO3 — CID 123787342

IUPACN-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)CNC(=O)C(C)(CC)CC(C)(CC)CC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C46H93NO3/c1-12-16-18-20-22-24-26-28-30-32-34-41(35-33-31-29-27-25-23-21-19-17-13-2)38-47-42(48)46(10,15-4)40-45(9,14-3)39-44(7,8)50-37-36-43(5,6)49-11/h41H,12-40H2,1-11H3,(H,47,48)
InChIKeyBTTOQMDBBBFQPK-UHFFFAOYSA-N
MW708.25 g/mol
LogP14.56
Rot. Bonds36

About N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide

N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide (PubChem CID 123787342) has the molecular formula C46H93NO3 and a molecular weight of 708.25 g/mol. Its IUPAC name is N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide.

Molecular Properties

Compound NameN-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide
PubChem CID123787342
Molecular FormulaC46H93NO3
Molecular Weight708.25 g/mol
Exact Mass707.72
IUPAC NameN-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)CNC(=O)C(C)(CC)CC(C)(CC)CC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C46H93NO3/c1-12-16-18-20-22-24-26-28-30-32-34-41(35-33-31-29-27-25-23-21-19-17-13-2)38-47-42(48)46(10,15-4)40-45(9,14-3)39-44(7,8)50-37-36-43(5,6)49-11/h41H,12-40H2,1-11H3,(H,47,48)
InChIKeyBTTOQMDBBBFQPK-UHFFFAOYSA-N
XLogP14.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.25
LogP ≤ 514.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide
CID 123414340
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate
CID 123937474
N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide
CID 143880295
5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide
CID 130316255
3,3-dimethyldecan-2-yl N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]carbamate
CID 166970083
1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea
CID 123791560
2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate
CID 123351469
2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate
CID 135127349
[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate
CID 143880292
heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate
CID 123562045
nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
CID 142542973

Frequently Asked Questions

What is the IUPAC name of N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide?
The IUPAC name of N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide (CID 123787342) is N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide.
What is the SMILES notation for N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide?
The canonical SMILES for N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide is CCCCCCCCCCCCC(CCCCCCCCCCCC)CNC(=O)C(C)(CC)CC(C)(CC)CC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide?
The InChIKey is BTTOQMDBBBFQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H93NO3/c1-12-16-18-20-22-24-26-28-30-32-34-41(35-33-31-29-27-25-23-21-19-17-13-2)38-47-42(48)46(10,15-4)40-45(9,14-3)39-44(7,8)50-37-36-43(5,6)49-11/h41H,12-40H2,1-11H3,(H,47,48).
What are the key properties of N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide?
N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide has a molecular weight of 708.25 g/mol, XLogP of 14.56, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide is sourced from PubChem (CID 123787342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).