(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(prop-2-enyl)-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 dibromide

C44H50Br2N4O2 — CID 46878253

IUPAC(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(prop-2-enyl)-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 dibromide
SMILESC=CC[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(CC=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.[Br-].[Br-]
InChIInChI=1S/C44H50N4O2.2BrH/c1-3-17-47-19-15-43-31-9-5-7-11-33(31)45-39(43)37-29(23-35(43)47)27(25-47)13-21-49-41(37)46-34-12-8-6-10-32(34)44-16-20-48(18-4-2)26-28-14-22-50-42(45)38(40(44)46)30(28)24-36(44)48;;/h3-14,29-30,35-42H,1-2,15-26H2;2*1H/q+2;;/p-2/t29-,30-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,47?,48?;;/m0../s1
InChIKeyIULOHWLFKDQAPI-QHKRVHTNSA-L
MW826.72 g/mol
LogP-0.32
Rot. Bonds4

About (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(prop-2-enyl)-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 dibromide

(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(prop-2-enyl)-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 dibromide (PubChem CID 46878253) has the molecular formula C44H50Br2N4O2 and a molecular weight of 826.72 g/mol. Its IUPAC name is (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(prop-2-enyl)-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 dibromide.

Molecular Properties

Compound Name(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(prop-2-enyl)-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 dibromide
PubChem CID46878253
Molecular FormulaC44H50Br2N4O2
Molecular Weight826.72 g/mol
Exact Mass824.23
IUPAC Name(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(prop-2-enyl)-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 dibromide
SMILESC=CC[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(CC=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.[Br-].[Br-]
InChIInChI=1S/C44H50N4O2.2BrH/c1-3-17-47-19-15-43-31-9-5-7-11-33(31)45-39(43)37-29(23-35(43)47)27(25-47)13-21-49-41(37)46-34-12-8-6-10-32(34)44-16-20-48(18-4-2)26-28-14-22-50-42(45)38(40(44)46)30(28)24-36(44)48;;/h3-14,29-30,35-42H,1-2,15-26H2;2*1H/q+2;;/p-2/t29-,30-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,47?,48?;;/m0../s1
InChIKeyIULOHWLFKDQAPI-QHKRVHTNSA-L
XLogP-0.32
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500826.72
LogP ≤ 5-0.32
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-bis(prop-2-enyl)-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 dibromide 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-bis(prop-2-enyl)-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 dibromide?
The IUPAC name of (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(prop-2-enyl)-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 dibromide (CID 46878253) is (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(prop-2-enyl)-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 dibromide.
What is the SMILES notation for (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(prop-2-enyl)-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 dibromide?
The canonical SMILES for (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(prop-2-enyl)-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 dibromide is C=CC[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(CC=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.[Br-].[Br-].
What is the InChIKey of (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(prop-2-enyl)-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 dibromide?
The InChIKey is IULOHWLFKDQAPI-QHKRVHTNSA-L. The full InChI is InChI=1S/C44H50N4O2.2BrH/c1-3-17-47-19-15-43-31-9-5-7-11-33(31)45-39(43)37-29(23-35(43)47)27(25-47)13-21-49-41(37)46-34-12-8-6-10-32(34)44-16-20-48(18-4-2)26-28-14-22-50-42(45)38(40(44)46)30(28)24-36(44)48;;/h3-14,29-30,35-42H,1-2,15-26H2;2*1H/q+2;;/p-2/t29-,30-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,47?,48?;;/m0../s1.
What are the key properties of (1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(prop-2-enyl)-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 dibromide?
(1S,9R,16S,18R,19R,20S,21S,29R,36S,38R,39R,40S)-15,35-bis(prop-2-enyl)-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 dibromide has a molecular weight of 826.72 g/mol, XLogP of -0.32, 4 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-bis(prop-2-enyl)-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 dibromide is sourced from PubChem (CID 46878253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).