7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene

C14H17BrN5+ — CID 163609560

IUPAC7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene
SMILESCC1[C@H](C)[N+]1(C)c1ncc2c(n1)N1CCN=C1C(Br)=C2
InChIInChI=1S/C14H17BrN5/c1-8-9(2)20(8,3)14-17-7-10-6-11(15)13-16-4-5-19(13)12(10)18-14/h6-9H,4-5H2,1-3H3/q+1/t8-,9?,20?/m0/s1
InChIKeyIGVOACVJZSYPDO-WAXXGWJXSA-N
MW335.23 g/mol
LogP2.17
Rot. Bonds1

About 7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene

7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene (PubChem CID 163609560) has the molecular formula C14H17BrN5+ and a molecular weight of 335.23 g/mol. Its IUPAC name is 7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene.

Molecular Properties

Compound Name7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene
PubChem CID163609560
Molecular FormulaC14H17BrN5+
Molecular Weight335.23 g/mol
Exact Mass334.07
IUPAC Name7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene
SMILESCC1[C@H](C)[N+]1(C)c1ncc2c(n1)N1CCN=C1C(Br)=C2
InChIInChI=1S/C14H17BrN5/c1-8-9(2)20(8,3)14-17-7-10-6-11(15)13-16-4-5-19(13)12(10)18-14/h6-9H,4-5H2,1-3H3/q+1/t8-,9?,20?/m0/s1
InChIKeyIGVOACVJZSYPDO-WAXXGWJXSA-N
XLogP2.17
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene?
The IUPAC name of 7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene (CID 163609560) is 7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene.
What is the SMILES notation for 7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene?
The canonical SMILES for 7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene is CC1[C@H](C)[N+]1(C)c1ncc2c(n1)N1CCN=C1C(Br)=C2.
What is the InChIKey of 7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene?
The InChIKey is IGVOACVJZSYPDO-WAXXGWJXSA-N. The full InChI is InChI=1S/C14H17BrN5/c1-8-9(2)20(8,3)14-17-7-10-6-11(15)13-16-4-5-19(13)12(10)18-14/h6-9H,4-5H2,1-3H3/q+1/t8-,9?,20?/m0/s1.
What are the key properties of 7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene?
7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene has a molecular weight of 335.23 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene is sourced from PubChem (CID 163609560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).