[10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide

C29H32BrN3Se — CID 44566025

IUPAC[10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide
SMILESCN(C)c1cccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3c4c5c(cc23)CCCN5CCC4)c1.[Br-]
InChIInChI=1S/C29H32N3Se.BrH/c1-30(2)21-10-5-8-19(16-21)27-23-13-12-22(31(3)4)18-26(23)33-29-24-11-7-15-32-14-6-9-20(28(24)32)17-25(27)29;/h5,8,10,12-13,16-18H,6-7,9,11,14-15H2,1-4H3;1H/q+1;/p-1
InChIKeyTUBUVORFIUBOSM-UHFFFAOYSA-M
MW581.46 g/mol
LogP1.47
Rot. Bonds2

About [10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide

[10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide (PubChem CID 44566025) has the molecular formula C29H32BrN3Se and a molecular weight of 581.46 g/mol. Its IUPAC name is [10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide.

Molecular Properties

Compound Name[10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide
PubChem CID44566025
Molecular FormulaC29H32BrN3Se
Molecular Weight581.46 g/mol
Exact Mass581.09
IUPAC Name[10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide
SMILESCN(C)c1cccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3c4c5c(cc23)CCCN5CCC4)c1.[Br-]
InChIInChI=1S/C29H32N3Se.BrH/c1-30(2)21-10-5-8-19(16-21)27-23-13-12-22(31(3)4)18-26(23)33-29-24-11-7-15-32-14-6-9-20(28(24)32)17-25(27)29;/h5,8,10,12-13,16-18H,6-7,9,11,14-15H2,1-4H3;1H/q+1;/p-1
InChIKeyTUBUVORFIUBOSM-UHFFFAOYSA-M
XLogP1.47
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.46
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide?
The IUPAC name of [10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide (CID 44566025) is [10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide.
What is the SMILES notation for [10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide?
The canonical SMILES for [10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide is CN(C)c1cccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3c4c5c(cc23)CCCN5CCC4)c1.[Br-].
What is the InChIKey of [10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide?
The InChIKey is TUBUVORFIUBOSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32N3Se.BrH/c1-30(2)21-10-5-8-19(16-21)27-23-13-12-22(31(3)4)18-26(23)33-29-24-11-7-15-32-14-6-9-20(28(24)32)17-25(27)29;/h5,8,10,12-13,16-18H,6-7,9,11,14-15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide?
[10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide has a molecular weight of 581.46 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[3-(dimethylamino)phenyl]-3-selena-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-6-ylidene]-dimethylazanium bromide is sourced from PubChem (CID 44566025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).