N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate

C26H45Cl2NO2 — CID 70451741

IUPACN,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(Cl)c1.CN(C)C
InChIInChI=1S/C23H36Cl2O2.C3H9N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23(26)20-16-17-21(24)22(25)19-20;1-4(2)3/h16-17,19H,2-15,18H2,1H3;1-3H3
InChIKeyJLKFAIABNZFZHZ-UHFFFAOYSA-N
MW474.56 g/mol
LogP8.81
Rot. Bonds16

About N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate

N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate (PubChem CID 70451741) has the molecular formula C26H45Cl2NO2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate.

Molecular Properties

Compound NameN,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
PubChem CID70451741
Molecular FormulaC26H45Cl2NO2
Molecular Weight474.56 g/mol
Exact Mass473.28
IUPAC NameN,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(Cl)c1.CN(C)C
InChIInChI=1S/C23H36Cl2O2.C3H9N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23(26)20-16-17-21(24)22(25)19-20;1-4(2)3/h16-17,19H,2-15,18H2,1H3;1-3H3
InChIKeyJLKFAIABNZFZHZ-UHFFFAOYSA-N
XLogP8.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl 3,4-dichlorobenzoate
CID 122397829
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate
CID 22908181
tetradecyl 4-chloro-3-formamidobenzoate
CID 19734149
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
octyl 3-chlorobenzoate
CID 527808
butyl 3-chloro-4-fluorobenzoate
CID 79020284
butyl 4-chloro-3-fluorobenzoate
CID 107989502
(4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate
CID 19824457
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate?
The IUPAC name of N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate (CID 70451741) is N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate.
What is the SMILES notation for N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate?
The canonical SMILES for N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(Cl)c1.CN(C)C.
What is the InChIKey of N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate?
The InChIKey is JLKFAIABNZFZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36Cl2O2.C3H9N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23(26)20-16-17-21(24)22(25)19-20;1-4(2)3/h16-17,19H,2-15,18H2,1H3;1-3H3.
What are the key properties of N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate?
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate has a molecular weight of 474.56 g/mol, XLogP of 8.81, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate is sourced from PubChem (CID 70451741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).