bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate

C32H58N4O4 — CID 174363941

IUPACbis(1,12-diaminododecyl) benzene-1,4-dicarboxylate
SMILESNCCCCCCCCCCCC(N)OC(=O)c1ccc(C(=O)OC(N)CCCCCCCCCCCN)cc1
InChIInChI=1S/C32H58N4O4/c33-25-17-13-9-5-1-3-7-11-15-19-29(35)39-31(37)27-21-23-28(24-22-27)32(38)40-30(36)20-16-12-8-4-2-6-10-14-18-26-34/h21-24,29-30H,1-20,25-26,33-36H2
InChIKeyOQUUNWRRKNHEJW-UHFFFAOYSA-N
MW562.84 g/mol
LogP6.29
Rot. Bonds26

About bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate

bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate (PubChem CID 174363941) has the molecular formula C32H58N4O4 and a molecular weight of 562.84 g/mol. Its IUPAC name is bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(1,12-diaminododecyl) benzene-1,4-dicarboxylate
PubChem CID174363941
Molecular FormulaC32H58N4O4
Molecular Weight562.84 g/mol
Exact Mass562.45
IUPAC Namebis(1,12-diaminododecyl) benzene-1,4-dicarboxylate
SMILESNCCCCCCCCCCCC(N)OC(=O)c1ccc(C(=O)OC(N)CCCCCCCCCCCN)cc1
InChIInChI=1S/C32H58N4O4/c33-25-17-13-9-5-1-3-7-11-15-19-29(35)39-31(37)27-21-23-28(24-22-27)32(38)40-30(36)20-16-12-8-4-2-6-10-14-18-26-34/h21-24,29-30H,1-20,25-26,33-36H2
InChIKeyOQUUNWRRKNHEJW-UHFFFAOYSA-N
XLogP6.29
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

1,6-diaminohexyl (2S)-2,6-diaminohexanoate
CID 57063543
bis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate
CID 174583392
copper;1,6-diaminohexyl acetate
CID 88783047
bis(1,6-diaminohexyl) dodecanedioate
CID 57199715
bis(1,5-diaminopentyl) octanedioate
CID 174941470
methyl 4-[(1R)-1,5-diaminopentyl]benzoate
CID 171212670
1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate
CID 87788657
(E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid
CID 139651024
19,28-diaminooctacosanoic acid;terephthalic acid
CID 90300456
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate
CID 70212001
1-aminopropyl benzoate;copper
CID 70588917

Frequently Asked Questions

What is the IUPAC name of bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate (CID 174363941) is bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate is NCCCCCCCCCCCC(N)OC(=O)c1ccc(C(=O)OC(N)CCCCCCCCCCCN)cc1.
What is the InChIKey of bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate?
The InChIKey is OQUUNWRRKNHEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N4O4/c33-25-17-13-9-5-1-3-7-11-15-19-29(35)39-31(37)27-21-23-28(24-22-27)32(38)40-30(36)20-16-12-8-4-2-6-10-14-18-26-34/h21-24,29-30H,1-20,25-26,33-36H2.
What are the key properties of bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate?
bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate has a molecular weight of 562.84 g/mol, XLogP of 6.29, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 174363941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).