(1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide

C39H44I2N4O2 — CID 118714966

IUPAC(1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide
SMILESC[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OC=C7C[N+]8(C)CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[I-].[I-]
InChIInChI=1S/C39H44N4O2.2HI/c1-42-14-12-38-27-8-4-6-10-29(27)41-34(38)32-24(17-30(38)42)22(19-42)11-16-44-36(32)40-28-9-5-3-7-26(28)39-13-15-43(2)20-23-21-45-37(41)33(35(39)40)25(23)18-31(39)43;;/h3-11,21,24-25,30-37H,12-20H2,1-2H3;2*1H/q+2;;/p-2/t24-,25-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,42?,43?;;/m0../s1
InChIKeySIEVQGMWOMEGBR-IVTOCARJSA-L
MW854.61 g/mol
LogP-1.48
Rot. Bonds

About (1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide

(1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide (PubChem CID 118714966) has the molecular formula C39H44I2N4O2 and a molecular weight of 854.61 g/mol. Its IUPAC name is (1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide.

Molecular Properties

Compound Name(1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide
PubChem CID118714966
Molecular FormulaC39H44I2N4O2
Molecular Weight854.61 g/mol
Exact Mass854.16
IUPAC Name(1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide
SMILESC[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OC=C7C[N+]8(C)CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[I-].[I-]
InChIInChI=1S/C39H44N4O2.2HI/c1-42-14-12-38-27-8-4-6-10-29(27)41-34(38)32-24(17-30(38)42)22(19-42)11-16-44-36(32)40-28-9-5-3-7-26(28)39-13-15-43(2)20-23-21-45-37(41)33(35(39)40)25(23)18-31(39)43;;/h3-11,21,24-25,30-37H,12-20H2,1-2H3;2*1H/q+2;;/p-2/t24-,25-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,42?,43?;;/m0../s1
InChIKeySIEVQGMWOMEGBR-IVTOCARJSA-L
XLogP-1.48
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500854.61
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide?
The IUPAC name of (1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide (CID 118714966) is (1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide.
What is the SMILES notation for (1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide?
The canonical SMILES for (1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide is C[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OC=C7C[N+]8(C)CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[I-].[I-].
What is the InChIKey of (1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide?
The InChIKey is SIEVQGMWOMEGBR-IVTOCARJSA-L. The full InChI is InChI=1S/C39H44N4O2.2HI/c1-42-14-12-38-27-8-4-6-10-29(27)41-34(38)32-24(17-30(38)42)22(19-42)11-16-44-36(32)40-28-9-5-3-7-26(28)39-13-15-43(2)20-23-21-45-37(41)33(35(39)40)25(23)18-31(39)43;;/h3-11,21,24-25,30-37H,12-20H2,1-2H3;2*1H/q+2;;/p-2/t24-,25-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,42?,43?;;/m0../s1.
What are the key properties of (1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide?
(1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide has a molecular weight of 854.61 g/mol, XLogP of -1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-8,27-diaza-14,34-diazoniatridecacyclo[32.5.2.214,20.01,35.02,7.08,39.09,18.012,17.015,20.019,27.021,26.028,38.032,37]tritetraconta-2,4,6,11,21,23,25,31-octaene diiodide is sourced from PubChem (CID 118714966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).