6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene

C23H18N3+ — CID 169015462

IUPAC6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene
SMILES[2H]C([2H])([2H])c1cc2nc[n+](C)c3c4c(C)cccc4n4c5ccccc5c1c4c23
InChIInChI=1S/C23H18N3/c1-13-7-6-10-18-20(13)22-21-16(24-12-25(22)3)11-14(2)19-15-8-4-5-9-17(15)26(18)23(19)21/h4-12H,1-3H3/q+1/i2D3
InChIKeyKTTXOHKTPRUHTF-BMSJAHLVSA-N
MW339.44 g/mol
LogP4.83
Rot. Bonds1

About 6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene

6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene (PubChem CID 169015462) has the molecular formula C23H18N3+ and a molecular weight of 339.44 g/mol. Its IUPAC name is 6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene.

Molecular Properties

Compound Name6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene
PubChem CID169015462
Molecular FormulaC23H18N3+
Molecular Weight339.44 g/mol
Exact Mass339.17
IUPAC Name6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene
SMILES[2H]C([2H])([2H])c1cc2nc[n+](C)c3c4c(C)cccc4n4c5ccccc5c1c4c23
InChIInChI=1S/C23H18N3/c1-13-7-6-10-18-20(13)22-21-16(24-12-25(22)3)11-14(2)19-15-8-4-5-9-17(15)26(18)23(19)21/h4-12H,1-3H3/q+1/i2D3
InChIKeyKTTXOHKTPRUHTF-BMSJAHLVSA-N
XLogP4.83
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene with MolForge

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Related Compounds

(6,9-dimethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaen-11-yl)-trimethylsilane
CID 169015460
9-(1-adamantyl)-14,17-dimethyl-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170234567
14,17,24-trimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 169015488
19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170684279
14,17-dimethyl-6-propan-2-yl-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170234759
(11,14-dimethyl-3-propan-2-yl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaen-19-yl)-trimethylsilane
CID 170684971
14-cyclohexyl-6,9-dimethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
CID 170230741
12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene
CID 170684796
6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
CID 166030018
9,11,14-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170684570
19-fluoro-10,11,14-trimethyl-6-propan-2-yl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
CID 166030144
19-(2,2-dimethylpropyl)-11,14-dimethyl-6-propan-2-yl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170684897

Frequently Asked Questions

What is the IUPAC name of 6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene?
The IUPAC name of 6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene (CID 169015462) is 6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene.
What is the SMILES notation for 6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene?
The canonical SMILES for 6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene is [2H]C([2H])([2H])c1cc2nc[n+](C)c3c4c(C)cccc4n4c5ccccc5c1c4c23.
What is the InChIKey of 6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene?
The InChIKey is KTTXOHKTPRUHTF-BMSJAHLVSA-N. The full InChI is InChI=1S/C23H18N3/c1-13-7-6-10-18-20(13)22-21-16(24-12-25(22)3)11-14(2)19-15-8-4-5-9-17(15)26(18)23(19)21/h4-12H,1-3H3/q+1/i2D3.
What are the key properties of 6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene?
6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene has a molecular weight of 339.44 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene is sourced from PubChem (CID 169015462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).