28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene

C30H17N6O2+3 — CID 147488263

IUPAC28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene
SMILESC[n+]1c2n(c3ccccc31)[N+]13c4c(cncc4-2)Oc2ccc4oc5cccc6c7cccn1c7[n+](c4c23)c56
InChIInChI=1S/C30H17N6O2/c1-32-19-8-2-3-9-20(19)35-29(32)18-14-31-15-24-27(18)36(35)28-23(38-24)12-11-22-26(28)34-25-16(6-4-10-21(25)37-22)17-7-5-13-33(36)30(17)34/h2-15H,1H3/q+3
InChIKeyYLJBYPDSCHTEFR-UHFFFAOYSA-N
MW493.51 g/mol
LogP5.42
Rot. Bonds

About 28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene

28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene (PubChem CID 147488263) has the molecular formula C30H17N6O2+3 and a molecular weight of 493.51 g/mol. Its IUPAC name is 28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene.

Molecular Properties

Compound Name28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene
PubChem CID147488263
Molecular FormulaC30H17N6O2+3
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Name28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene
SMILESC[n+]1c2n(c3ccccc31)[N+]13c4c(cncc4-2)Oc2ccc4oc5cccc6c7cccn1c7[n+](c4c23)c56
InChIInChI=1S/C30H17N6O2/c1-32-19-8-2-3-9-20(19)35-29(32)18-14-31-15-24-27(18)36(35)28-23(38-24)12-11-22-26(28)34-25-16(6-4-10-21(25)37-22)17-7-5-13-33(36)30(17)34/h2-15H,1H3/q+3
InChIKeyYLJBYPDSCHTEFR-UHFFFAOYSA-N
XLogP5.42
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene?
The IUPAC name of 28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene (CID 147488263) is 28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene.
What is the SMILES notation for 28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene?
The canonical SMILES for 28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene is C[n+]1c2n(c3ccccc31)[N+]13c4c(cncc4-2)Oc2ccc4oc5cccc6c7cccn1c7[n+](c4c23)c56.
What is the InChIKey of 28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene?
The InChIKey is YLJBYPDSCHTEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N6O2/c1-32-19-8-2-3-9-20(19)35-29(32)18-14-31-15-24-27(18)36(35)28-23(38-24)12-11-22-26(28)34-25-16(6-4-10-21(25)37-22)17-7-5-13-33(36)30(17)34/h2-15H,1H3/q+3.
What are the key properties of 28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene?
28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene has a molecular weight of 493.51 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 28-methyl-16,21-dioxa-6,24,35-triaza-1,4,28-triazoniaundecacyclo[20.13.1.14,11.01,6.02,20.03,17.05,10.026,36.027,35.029,34.015,37]heptatriaconta-2(20),3(17),4,7,9,11(37),12,14,18,22(36),23,25,27,29,31,33-hexadecaene is sourced from PubChem (CID 147488263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).