6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C32H42N2O12 — CID 102139603

IUPAC6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCOCCOCCOCCOCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCOCCOCCOCCOC)C3=O
InChIInChI=1S/C32H42N2O12/c1-39-11-13-43-19-21-45-17-15-41-9-7-33-29(35)23-3-5-25-28-26(6-4-24(27(23)28)30(33)36)32(38)34(31(25)37)8-10-42-16-18-46-22-20-44-14-12-40-2/h3-6H,7-22H2,1-2H3
InChIKeyRHFPJTCDVVJBMI-UHFFFAOYSA-N
MW646.69 g/mol
LogP1.42
Rot. Bonds24

About 6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 102139603) has the molecular formula C32H42N2O12 and a molecular weight of 646.69 g/mol. Its IUPAC name is 6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID102139603
Molecular FormulaC32H42N2O12
Molecular Weight646.69 g/mol
Exact Mass646.27
IUPAC Name6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCOCCOCCOCCOCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCOCCOCCOCCOC)C3=O
InChIInChI=1S/C32H42N2O12/c1-39-11-13-43-19-21-45-17-15-41-9-7-33-29(35)23-3-5-25-28-26(6-4-24(27(23)28)30(33)36)32(38)34(31(25)37)8-10-42-16-18-46-22-20-44-14-12-40-2/h3-6H,7-22H2,1-2H3
InChIKeyRHFPJTCDVVJBMI-UHFFFAOYSA-N
XLogP1.42
TPSA148.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 102139603) is 6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is COCCOCCOCCOCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCOCCOCCOCCOC)C3=O.
What is the InChIKey of 6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is RHFPJTCDVVJBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O12/c1-39-11-13-43-19-21-45-17-15-41-9-7-33-29(35)23-3-5-25-28-26(6-4-24(27(23)28)30(33)36)32(38)34(31(25)37)8-10-42-16-18-46-22-20-44-14-12-40-2/h3-6H,7-22H2,1-2H3.
What are the key properties of 6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 646.69 g/mol, XLogP of 1.42, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 102139603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).