5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene

C20H26N2O4+2 — CID 177289131

IUPAC5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene
SMILESCOCCOc1cc[n+]2c3c1CC[n+]1ccc(OCCOC)c(c1-3)CC2
InChIInChI=1S/C20H26N2O4/c1-23-11-13-25-17-5-9-21-8-4-16-18(26-14-12-24-2)6-10-22-7-3-15(17)19(21)20(16)22/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3/q+2
InChIKeyYDZYHLLZAJPUIT-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.09
Rot. Bonds8

About 5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene

5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene (PubChem CID 177289131) has the molecular formula C20H26N2O4+2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene.

Molecular Properties

Compound Name5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene
PubChem CID177289131
Molecular FormulaC20H26N2O4+2
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene
SMILESCOCCOc1cc[n+]2c3c1CC[n+]1ccc(OCCOC)c(c1-3)CC2
InChIInChI=1S/C20H26N2O4/c1-23-11-13-25-17-5-9-21-8-4-16-18(26-14-12-24-2)6-10-22-7-3-15(17)19(21)20(16)22/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3/q+2
InChIKeyYDZYHLLZAJPUIT-UHFFFAOYSA-N
XLogP1.09
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene?
The IUPAC name of 5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene (CID 177289131) is 5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene.
What is the SMILES notation for 5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene?
The canonical SMILES for 5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene is COCCOc1cc[n+]2c3c1CC[n+]1ccc(OCCOC)c(c1-3)CC2.
What is the InChIKey of 5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene?
The InChIKey is YDZYHLLZAJPUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-23-11-13-25-17-5-9-21-8-4-16-18(26-14-12-24-2)6-10-22-7-3-15(17)19(21)20(16)22/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3/q+2.
What are the key properties of 5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene?
5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene has a molecular weight of 358.44 g/mol, XLogP of 1.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-bis(2-methoxyethoxy)-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene is sourced from PubChem (CID 177289131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).