(1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene

C13H14N3+ — CID 25323014

IUPAC(1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILESc1cnc2cc3c(cc2n1)[C@@H]1C[NH2+]C[C@H]3C1
InChIInChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/p+1/t8-,9+
InChIKeyJQSHBVHOMNKWFT-DTORHVGOSA-O
MW212.28 g/mol
LogP0.78
Rot. Bonds

About (1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene

(1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene (PubChem CID 25323014) has the molecular formula C13H14N3+ and a molecular weight of 212.28 g/mol. Its IUPAC name is (1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene.

Molecular Properties

Compound Name(1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
PubChem CID25323014
Molecular FormulaC13H14N3+
Molecular Weight212.28 g/mol
Exact Mass212.12
IUPAC Name(1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILESc1cnc2cc3c(cc2n1)[C@@H]1C[NH2+]C[C@H]3C1
InChIInChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/p+1/t8-,9+
InChIKeyJQSHBVHOMNKWFT-DTORHVGOSA-O
XLogP0.78
TPSA42.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The IUPAC name of (1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene (CID 25323014) is (1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene.
What is the SMILES notation for (1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The canonical SMILES for (1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene is c1cnc2cc3c(cc2n1)[C@@H]1C[NH2+]C[C@H]3C1.
What is the InChIKey of (1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The InChIKey is JQSHBVHOMNKWFT-DTORHVGOSA-O. The full InChI is InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/p+1/t8-,9+.
What are the key properties of (1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
(1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene has a molecular weight of 212.28 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene is sourced from PubChem (CID 25323014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).