(1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene

C19H24N3O+ — CID 139094390

IUPAC(1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H]1OCc3nn(-c4ccccc4)c[n+]3[C@@H]21
InChIInChI=1S/C19H24N3O/c1-18(2)14-9-10-19(18,3)17-16(14)21-12-22(20-15(21)11-23-17)13-7-5-4-6-8-13/h4-8,12,14,16-17H,9-11H2,1-3H3/q+1/t14-,16+,17+,19+/m1/s1
InChIKeyQOYXZACGEBHHJF-WMEZAQDKSA-N
MW310.42 g/mol
LogP3.06
Rot. Bonds1

About (1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene

(1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene (PubChem CID 139094390) has the molecular formula C19H24N3O+ and a molecular weight of 310.42 g/mol. Its IUPAC name is (1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene.

Molecular Properties

Compound Name(1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene
PubChem CID139094390
Molecular FormulaC19H24N3O+
Molecular Weight310.42 g/mol
Exact Mass310.19
IUPAC Name(1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H]1OCc3nn(-c4ccccc4)c[n+]3[C@@H]21
InChIInChI=1S/C19H24N3O/c1-18(2)14-9-10-19(18,3)17-16(14)21-12-22(20-15(21)11-23-17)13-7-5-4-6-8-13/h4-8,12,14,16-17H,9-11H2,1-3H3/q+1/t14-,16+,17+,19+/m1/s1
InChIKeyQOYXZACGEBHHJF-WMEZAQDKSA-N
XLogP3.06
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene with MolForge

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Related Compounds

(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
(5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 166595054
(1R,9R)-4,14-diphenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene tetrafluoroborate
CID 170946666
(5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
CID 166595055
5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 78120570
[diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane
CID 24998755
[diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate
CID 24998754
(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
(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium chloride
CID 10711329
(5R)-2,5-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate
CID 139075097
(1S,9R)-4-(4-methoxyphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
CID 155882781
2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 102591883

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene?
The IUPAC name of (1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene (CID 139094390) is (1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene.
What is the SMILES notation for (1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene?
The canonical SMILES for (1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene is CC1(C)[C@@H]2CC[C@@]1(C)[C@H]1OCc3nn(-c4ccccc4)c[n+]3[C@@H]21.
What is the InChIKey of (1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene?
The InChIKey is QOYXZACGEBHHJF-WMEZAQDKSA-N. The full InChI is InChI=1S/C19H24N3O/c1-18(2)14-9-10-19(18,3)17-16(14)21-12-22(20-15(21)11-23-17)13-7-5-4-6-8-13/h4-8,12,14,16-17H,9-11H2,1-3H3/q+1/t14-,16+,17+,19+/m1/s1.
What are the key properties of (1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene?
(1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene has a molecular weight of 310.42 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene is sourced from PubChem (CID 139094390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).