(1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

C19H18N3O+ — CID 24759183

IUPAC(1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
SMILESCc1ccccc1-n1c[n+]2c(n1)CO[C@@H]1Cc3ccccc3[C@@H]12
InChIInChI=1S/C19H18N3O/c1-13-6-2-5-9-16(13)22-12-21-18(20-22)11-23-17-10-14-7-3-4-8-15(14)19(17)21/h2-9,12,17,19H,10-11H2,1H3/q+1/t17-,19+/m1/s1
InChIKeyHHHOILFOPIKNEJ-MJGOQNOKSA-N
MW304.37 g/mol
LogP2.51
Rot. Bonds1

About (1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

(1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (PubChem CID 24759183) has the molecular formula C19H18N3O+ and a molecular weight of 304.37 g/mol. Its IUPAC name is (1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene.

Molecular Properties

Compound Name(1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
PubChem CID24759183
Molecular FormulaC19H18N3O+
Molecular Weight304.37 g/mol
Exact Mass304.14
IUPAC Name(1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
SMILESCc1ccccc1-n1c[n+]2c(n1)CO[C@@H]1Cc3ccccc3[C@@H]12
InChIInChI=1S/C19H18N3O/c1-13-6-2-5-9-16(13)22-12-21-18(20-22)11-23-17-10-14-7-3-4-8-15(14)19(17)21/h2-9,12,17,19H,10-11H2,1H3/q+1/t17-,19+/m1/s1
InChIKeyHHHOILFOPIKNEJ-MJGOQNOKSA-N
XLogP2.51
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene chloride
CID 24759182
4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 59445850
(1S,9R)-4-(4-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 91826652
(9R)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene chloride
CID 135085330
(1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 164887371
(1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 102293883
(1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
CID 11153108
4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 75144904
(9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 135085156
(1S,9R)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 154707906
4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride
CID 164887368
(1R,9S)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
CID 11190533

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The IUPAC name of (1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (CID 24759183) is (1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene.
What is the SMILES notation for (1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The canonical SMILES for (1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene is Cc1ccccc1-n1c[n+]2c(n1)CO[C@@H]1Cc3ccccc3[C@@H]12.
What is the InChIKey of (1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The InChIKey is HHHOILFOPIKNEJ-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H18N3O/c1-13-6-2-5-9-16(13)22-12-21-18(20-22)11-23-17-10-14-7-3-4-8-15(14)19(17)21/h2-9,12,17,19H,10-11H2,1H3/q+1/t17-,19+/m1/s1.
What are the key properties of (1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
(1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene has a molecular weight of 304.37 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene is sourced from PubChem (CID 24759183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).