6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene

C42H68N2O4 — CID 102445384

IUPAC6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene
SMILESCCCCCCCCCCCCc1ccc2c(c1)/N=N/c1cc(CCCCCCCCCCCC)ccc1OCCOCCOCCO2
InChIInChI=1S/C42H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-37-25-27-41-39(35-37)43-44-40-36-38(24-22-20-18-16-14-12-10-8-6-4-2)26-28-42(40)48-34-32-46-30-29-45-31-33-47-41/h25-28,35-36H,3-24,29-34H2,1-2H3/b44-43+
InChIKeyXRVFJUCSCQBNAW-VGFSZAGXSA-N
MW665.02 g/mol
LogP12.83
Rot. Bonds22

About 6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene

6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene (PubChem CID 102445384) has the molecular formula C42H68N2O4 and a molecular weight of 665.02 g/mol. Its IUPAC name is 6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene.

Molecular Properties

Compound Name6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene
PubChem CID102445384
Molecular FormulaC42H68N2O4
Molecular Weight665.02 g/mol
Exact Mass664.52
IUPAC Name6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene
SMILESCCCCCCCCCCCCc1ccc2c(c1)/N=N/c1cc(CCCCCCCCCCCC)ccc1OCCOCCOCCO2
InChIInChI=1S/C42H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-37-25-27-41-39(35-37)43-44-40-36-38(24-22-20-18-16-14-12-10-8-6-4-2)26-28-42(40)48-34-32-46-30-29-45-31-33-47-41/h25-28,35-36H,3-24,29-34H2,1-2H3/b44-43+
InChIKeyXRVFJUCSCQBNAW-VGFSZAGXSA-N
XLogP12.83
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.02
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene with MolForge

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Related Compounds

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CID 136896024
2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
CID 15832778
2,22-dihexyl-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
CID 15832773
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CID 101126933
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
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(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
CID 98159723
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CID 143615624

Frequently Asked Questions

What is the IUPAC name of 6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene?
The IUPAC name of 6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene (CID 102445384) is 6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene.
What is the SMILES notation for 6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene?
The canonical SMILES for 6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene is CCCCCCCCCCCCc1ccc2c(c1)/N=N/c1cc(CCCCCCCCCCCC)ccc1OCCOCCOCCO2.
What is the InChIKey of 6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene?
The InChIKey is XRVFJUCSCQBNAW-VGFSZAGXSA-N. The full InChI is InChI=1S/C42H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-37-25-27-41-39(35-37)43-44-40-36-38(24-22-20-18-16-14-12-10-8-6-4-2)26-28-42(40)48-34-32-46-30-29-45-31-33-47-41/h25-28,35-36H,3-24,29-34H2,1-2H3/b44-43+.
What are the key properties of 6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene?
6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene has a molecular weight of 665.02 g/mol, XLogP of 12.83, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene is sourced from PubChem (CID 102445384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).