(1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[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 bromide

C41H45BrN4O2 — CID 42619666

About (1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[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 bromide

(1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[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 bromide (PubChem CID 42619666) has the molecular formula C41H45BrN4O2 and a molecular weight of 705.74 g/mol. Its IUPAC name is (1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[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 bromide.

Molecular Properties

• Compound Name: (1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[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 bromide
• PubChem CID: 42619666
• Molecular Formula: C41H45BrN4O2
• Molecular Weight: 705.74 g/mol
• Exact Mass: 704.27
• IUPAC Name: (1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[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 bromide
• SMILES: C=CC[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7CN8CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)C(C[C@@H]32)C%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@H]8%10.[Br-]
• InChI: InChI=1S/C41H45N4O2.BrH/c1-2-16-45-17-14-41-29-8-4-6-10-31(29)44-37(41)35-27(21-33(41)45)25(23-45)12-19-47-39(35)43-30-9-5-3-7-28(30)40-13-15-42-22-24-11-18-46-38(44)34(36(40)43)26(24)20-32(40)42;/h2-12,26-27,32-39H,1,13-23H2;1H/q+1;/p-1/t26-,27?,32-,33-,34+,35?,36-,37-,38+,39+,40+,41+,45?;/m0./s1
• InChIKey: XYPKCBBTYYWJQV-UAFPXORFSA-M
• XLogP: 1.97
• TPSA: 28.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.74
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[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 bromide?

The IUPAC name of (1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[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 bromide (CID 42619666) is (1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[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 bromide.

What is the SMILES notation for (1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[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 bromide?

The canonical SMILES for (1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[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 bromide is C=CC[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7CN8CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)C(C[C@@H]32)C%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@H]8%10.[Br-].

What is the InChIKey of (1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[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 bromide?

The InChIKey is XYPKCBBTYYWJQV-UAFPXORFSA-M. The full InChI is InChI=1S/C41H45N4O2.BrH/c1-2-16-45-17-14-41-29-8-4-6-10-31(29)44-37(41)35-27(21-33(41)45)25(23-45)12-19-47-39(35)43-30-9-5-3-7-28(30)40-13-15-42-22-24-11-18-46-38(44)34(36(40)43)26(24)20-32(40)42;/h2-12,26-27,32-39H,1,13-23H2;1H/q+1;/p-1/t26-,27?,32-,33-,34+,35?,36-,37-,38+,39+,40+,41+,45?;/m0./s1.

What are the key properties of (1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[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 bromide?

(1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[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 bromide has a molecular weight of 705.74 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[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 bromide is sourced from PubChem (CID 42619666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).