N,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate

C29H55NO5S — CID 158643956

IUPACN,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate
SMILESCCCCCCCCCCC[C@H](CCOS(C)(=O)=O)OCc1ccc(OC)cc1.CCN(CC)CC
InChIInChI=1S/C23H40O5S.C6H15N/c1-4-5-6-7-8-9-10-11-12-13-23(18-19-28-29(3,24)25)27-20-21-14-16-22(26-2)17-15-21;1-4-7(5-2)6-3/h14-17,23H,4-13,18-20H2,1-3H3;4-6H2,1-3H3/t23-;/m1./s1
InChIKeyIASQMJVVEPAYJJ-GNAFDRTKSA-N
MW529.83 g/mol
LogP7.22
Rot. Bonds21

About N,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate

N,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate (PubChem CID 158643956) has the molecular formula C29H55NO5S and a molecular weight of 529.83 g/mol. Its IUPAC name is N,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate.

Molecular Properties

Compound NameN,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate
PubChem CID158643956
Molecular FormulaC29H55NO5S
Molecular Weight529.83 g/mol
Exact Mass529.38
IUPAC NameN,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate
SMILESCCCCCCCCCCC[C@H](CCOS(C)(=O)=O)OCc1ccc(OC)cc1.CCN(CC)CC
InChIInChI=1S/C23H40O5S.C6H15N/c1-4-5-6-7-8-9-10-11-12-13-23(18-19-28-29(3,24)25)27-20-21-14-16-22(26-2)17-15-21;1-4-7(5-2)6-3/h14-17,23H,4-13,18-20H2,1-3H3;4-6H2,1-3H3/t23-;/m1./s1
InChIKeyIASQMJVVEPAYJJ-GNAFDRTKSA-N
XLogP7.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.83
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(heptan-2-yloxymethyl)-4-methoxybenzene
CID 142701861
2-[hydroxy-[5-[(4-methoxyphenyl)methoxy]nonoxy]phosphanyl]oxyethyl-trimethylazanium
CID 19879111
2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate
CID 86656093
(2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane
CID 10406372
N'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine
CID 166733582
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
(5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one
CID 16741936
3-heptylhexadecyl methanesulfonate
CID 20578420
(2R)-N-[(4-methoxyphenyl)methyl]-N-propyloctan-2-amine
CID 142550099
1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene
CID 101441069
N-[1-(4-methoxyphenyl)octan-3-yloxy]-N-methylmethanamine
CID 13143912
1-(4-methoxyphenyl)heptan-2-amine
CID 61079044

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate?
The IUPAC name of N,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate (CID 158643956) is N,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate.
What is the SMILES notation for N,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate?
The canonical SMILES for N,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate is CCCCCCCCCCC[C@H](CCOS(C)(=O)=O)OCc1ccc(OC)cc1.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate?
The InChIKey is IASQMJVVEPAYJJ-GNAFDRTKSA-N. The full InChI is InChI=1S/C23H40O5S.C6H15N/c1-4-5-6-7-8-9-10-11-12-13-23(18-19-28-29(3,24)25)27-20-21-14-16-22(26-2)17-15-21;1-4-7(5-2)6-3/h14-17,23H,4-13,18-20H2,1-3H3;4-6H2,1-3H3/t23-;/m1./s1.
What are the key properties of N,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate?
N,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate has a molecular weight of 529.83 g/mol, XLogP of 7.22, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate is sourced from PubChem (CID 158643956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).