(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride

C40H46Cl2N4O2 — CID 46878255

IUPAC(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride
SMILESC[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=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.[Cl-].[Cl-]
InChIInChI=1S/C40H46N4O2.2ClH/c1-43-15-13-39-27-7-3-5-9-29(27)41-35(39)33-25(19-31(39)43)23(21-43)11-17-45-37(33)42-30-10-6-4-8-28(30)40-14-16-44(2)22-24-12-18-46-38(41)34(36(40)42)26(24)20-32(40)44;;/h3-12,25-26,31-38H,13-22H2,1-2H3;2*1H/q+2;;/p-2/t25-,26-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,43?,44?;;/m0../s1
InChIKeyWXNSHGPLMBSDIZ-YMIYBRTNSA-L
MW685.74 g/mol
LogP-1.44
Rot. Bonds

About (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride

(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride (PubChem CID 46878255) has the molecular formula C40H46Cl2N4O2 and a molecular weight of 685.74 g/mol. Its IUPAC name is (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride.

Molecular Properties

Compound Name(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride
PubChem CID46878255
Molecular FormulaC40H46Cl2N4O2
Molecular Weight685.74 g/mol
Exact Mass684.30
IUPAC Name(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride
SMILESC[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=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.[Cl-].[Cl-]
InChIInChI=1S/C40H46N4O2.2ClH/c1-43-15-13-39-27-7-3-5-9-29(27)41-35(39)33-25(19-31(39)43)23(21-43)11-17-45-37(33)42-30-10-6-4-8-28(30)40-14-16-44(2)22-24-12-18-46-38(41)34(36(40)42)26(24)20-32(40)44;;/h3-12,25-26,31-38H,13-22H2,1-2H3;2*1H/q+2;;/p-2/t25-,26-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,43?,44?;;/m0../s1
InChIKeyWXNSHGPLMBSDIZ-YMIYBRTNSA-L
XLogP-1.44
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.74
LogP ≤ 5-1.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride?
The IUPAC name of (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride (CID 46878255) is (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride.
What is the SMILES notation for (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride?
The canonical SMILES for (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride is C[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=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.[Cl-].[Cl-].
What is the InChIKey of (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride?
The InChIKey is WXNSHGPLMBSDIZ-YMIYBRTNSA-L. The full InChI is InChI=1S/C40H46N4O2.2ClH/c1-43-15-13-39-27-7-3-5-9-29(27)41-35(39)33-25(19-31(39)43)23(21-43)11-17-45-37(33)42-30-10-6-4-8-28(30)40-14-16-44(2)22-24-12-18-46-38(41)34(36(40)42)26(24)20-32(40)44;;/h3-12,25-26,31-38H,13-22H2,1-2H3;2*1H/q+2;;/p-2/t25-,26-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,43?,44?;;/m0../s1.
What are the key properties of (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride?
(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride has a molecular weight of 685.74 g/mol, XLogP of -1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-dimethyl-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene dichloride is sourced from PubChem (CID 46878255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).