20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene

C33H16N2OS+2 — CID 157461737

IUPAC20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene
SMILESc1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5sccc5c5ccc[n+]1c5c24)O3
InChIInChI=1S/C33H16N2OS/c1-2-6-18-17(5-1)19-9-11-24-28-26(19)30-20(18)7-3-14-34(30)33(28)29-25(36-24)12-10-23-27(29)31-21(8-4-15-35(31)33)22-13-16-37-32(22)23/h1-16H/q+2
InChIKeyKITBEIKOBYEMKA-UHFFFAOYSA-N
MW488.57 g/mol
LogP7.27
Rot. Bonds

About 20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene

20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene (PubChem CID 157461737) has the molecular formula C33H16N2OS+2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene.

Molecular Properties

Compound Name20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene
PubChem CID157461737
Molecular FormulaC33H16N2OS+2
Molecular Weight488.57 g/mol
Exact Mass488.10
IUPAC Name20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene
SMILESc1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5sccc5c5ccc[n+]1c5c24)O3
InChIInChI=1S/C33H16N2OS/c1-2-6-18-17(5-1)19-9-11-24-28-26(19)30-20(18)7-3-14-34(30)33(28)29-25(36-24)12-10-23-27(29)31-21(8-4-15-35(31)33)22-13-16-37-32(22)23/h1-16H/q+2
InChIKeyKITBEIKOBYEMKA-UHFFFAOYSA-N
XLogP7.27
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene?
The IUPAC name of 20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene (CID 157461737) is 20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene.
What is the SMILES notation for 20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene?
The canonical SMILES for 20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene is c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5sccc5c5ccc[n+]1c5c24)O3.
What is the InChIKey of 20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene?
The InChIKey is KITBEIKOBYEMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16N2OS/c1-2-6-18-17(5-1)19-9-11-24-28-26(19)30-20(18)7-3-14-34(30)33(28)29-25(36-24)12-10-23-27(29)31-21(8-4-15-35(31)33)22-13-16-37-32(22)23/h1-16H/q+2.
What are the key properties of 20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene?
20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene has a molecular weight of 488.57 g/mol, XLogP of 7.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-oxa-14-thia-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,10.011,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4,6,8,10,12,15,17,22,24(37),25,27,29,31(36),32,34-heptadecaene is sourced from PubChem (CID 157461737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).