bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate

C34H60N2O4 — CID 139952673

IUPACbis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCN(CC)COC(=O)c1cccc(C(=O)OCN(CC)CCCCCCCCCC)c1
InChIInChI=1S/C34H60N2O4/c1-5-9-11-13-15-17-19-21-26-35(7-3)29-39-33(37)31-24-23-25-32(28-31)34(38)40-30-36(8-4)27-22-20-18-16-14-12-10-6-2/h23-25,28H,5-22,26-27,29-30H2,1-4H3
InChIKeyACCFSTRYHYIMAQ-UHFFFAOYSA-N
MW560.86 g/mol
LogP8.84
Rot. Bonds26

About bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate

bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate (PubChem CID 139952673) has the molecular formula C34H60N2O4 and a molecular weight of 560.86 g/mol. Its IUPAC name is bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate
PubChem CID139952673
Molecular FormulaC34H60N2O4
Molecular Weight560.86 g/mol
Exact Mass560.46
IUPAC Namebis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCN(CC)COC(=O)c1cccc(C(=O)OCN(CC)CCCCCCCCCC)c1
InChIInChI=1S/C34H60N2O4/c1-5-9-11-13-15-17-19-21-26-35(7-3)29-39-33(37)31-24-23-25-32(28-31)34(38)40-30-36(8-4)27-22-20-18-16-14-12-10-6-2/h23-25,28H,5-22,26-27,29-30H2,1-4H3
InChIKeyACCFSTRYHYIMAQ-UHFFFAOYSA-N
XLogP8.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.86
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate
CID 139953383
bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate
CID 139953722
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953595
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139952505
1-N,3-N-bis[2-[ethyl(octyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139952425
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
[ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139952883
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964

Frequently Asked Questions

What is the IUPAC name of bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate (CID 139952673) is bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate is CCCCCCCCCCN(CC)COC(=O)c1cccc(C(=O)OCN(CC)CCCCCCCCCC)c1.
What is the InChIKey of bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate?
The InChIKey is ACCFSTRYHYIMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N2O4/c1-5-9-11-13-15-17-19-21-26-35(7-3)29-39-33(37)31-24-23-25-32(28-31)34(38)40-30-36(8-4)27-22-20-18-16-14-12-10-6-2/h23-25,28H,5-22,26-27,29-30H2,1-4H3.
What are the key properties of bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate?
bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate has a molecular weight of 560.86 g/mol, XLogP of 8.84, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 139952673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).