(1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene

C21H21N4O3+ — CID 134962830

IUPAC(1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CO[C@@H]2Cc4ccc([N+](=O)[O-])cc4[C@@H]23)c(C)c1
InChIInChI=1S/C21H21N4O3/c1-12-6-13(2)20(14(3)7-12)24-11-23-19(22-24)10-28-18-8-15-4-5-16(25(26)27)9-17(15)21(18)23/h4-7,9,11,18,21H,8,10H2,1-3H3/q+1/t18-,21+/m1/s1
InChIKeyXXXPADMCSLKHTK-NQIIRXRSSA-N
MW377.42 g/mol
LogP3.04
Rot. Bonds2

About (1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene

(1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene (PubChem CID 134962830) has the molecular formula C21H21N4O3+ and a molecular weight of 377.42 g/mol. Its IUPAC name is (1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene.

Molecular Properties

Compound Name(1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene
PubChem CID134962830
Molecular FormulaC21H21N4O3+
Molecular Weight377.42 g/mol
Exact Mass377.16
IUPAC Name(1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CO[C@@H]2Cc4ccc([N+](=O)[O-])cc4[C@@H]23)c(C)c1
InChIInChI=1S/C21H21N4O3/c1-12-6-13(2)20(14(3)7-12)24-11-23-19(22-24)10-28-18-8-15-4-5-16(25(26)27)9-17(15)21(18)23/h4-7,9,11,18,21H,8,10H2,1-3H3/q+1/t18-,21+/m1/s1
InChIKeyXXXPADMCSLKHTK-NQIIRXRSSA-N
XLogP3.04
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene with MolForge

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Related Compounds

(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-(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
(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
(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
(5R)-5-propan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
CID 154728415
2-methyl-6-nitro-2,3-dihydro-1H-inden-1-ol
CID 142039244
(E)-3-(4-chlorophenyl)-1-[(1R,9S)-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-pentaen-3-yl]prop-2-en-1-one
CID 102590744
(5R)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
CID 163201318
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542
(1R)-1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 59952045
(2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione
CID 139040399
3,3-dimethyl-6-nitro-1,2-dihydroinden-1-amine
CID 19365901

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene?
The IUPAC name of (1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene (CID 134962830) is (1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene.
What is the SMILES notation for (1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene?
The canonical SMILES for (1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene is Cc1cc(C)c(-n2c[n+]3c(n2)CO[C@@H]2Cc4ccc([N+](=O)[O-])cc4[C@@H]23)c(C)c1.
What is the InChIKey of (1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene?
The InChIKey is XXXPADMCSLKHTK-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H21N4O3/c1-12-6-13(2)20(14(3)7-12)24-11-23-19(22-24)10-28-18-8-15-4-5-16(25(26)27)9-17(15)21(18)23/h4-7,9,11,18,21H,8,10H2,1-3H3/q+1/t18-,21+/m1/s1.
What are the key properties of (1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene?
(1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene has a molecular weight of 377.42 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene is sourced from PubChem (CID 134962830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).