19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene

C31H30F3N2+ — CID 169015431

IUPAC19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene
SMILESCc1cc(C)c2c(c1C)c1c3c(ccc4c5ccc(CC(C)(C)C)cc5n2c43)c(C(F)(F)F)c[n+]1C
InChIInChI=1S/C31H30F3N2/c1-16-12-17(2)27-25(18(16)3)29-26-22(23(15-35(29)7)31(32,33)34)11-10-21-20-9-8-19(14-30(4,5)6)13-24(20)36(27)28(21)26/h8-13,15H,14H2,1-7H3/q+1
InChIKeyMBNLOKGCIBICTF-UHFFFAOYSA-N
MW487.59 g/mol
LogP8.35
Rot. Bonds1

About 19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene

19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene (PubChem CID 169015431) has the molecular formula C31H30F3N2+ and a molecular weight of 487.59 g/mol. Its IUPAC name is 19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene.

Molecular Properties

Compound Name19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene
PubChem CID169015431
Molecular FormulaC31H30F3N2+
Molecular Weight487.59 g/mol
Exact Mass487.24
IUPAC Name19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene
SMILESCc1cc(C)c2c(c1C)c1c3c(ccc4c5ccc(CC(C)(C)C)cc5n2c43)c(C(F)(F)F)c[n+]1C
InChIInChI=1S/C31H30F3N2/c1-16-12-17(2)27-25(18(16)3)29-26-22(23(15-35(29)7)31(32,33)34)11-10-21-20-9-8-19(14-30(4,5)6)13-24(20)36(27)28(21)26/h8-13,15H,14H2,1-7H3/q+1
InChIKeyMBNLOKGCIBICTF-UHFFFAOYSA-N
XLogP8.35
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene with MolForge

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Related Compounds

20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 169015386
4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-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-undecaene
CID 170685092
20-(2,2-dimethylpropyl)-4-fluoro-14,17,24-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170233773
5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170235136
19-tert-butyl-3,5,6,9-tetramethyl-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(21),17,19-undecaene
CID 170231499
22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
CID 166030344
19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 170684985
[4-(2,2-dimethylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaen-19-yl]-trimethylsilane
CID 170684512
[14-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-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 169015461
[12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane
CID 169015232
20-(2,2-dimethylpropyl)-14,17-dimethyl-5-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 169015401
4-cyclopentyl-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170235270

Frequently Asked Questions

What is the IUPAC name of 19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene?
The IUPAC name of 19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene (CID 169015431) is 19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene.
What is the SMILES notation for 19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene?
The canonical SMILES for 19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene is Cc1cc(C)c2c(c1C)c1c3c(ccc4c5ccc(CC(C)(C)C)cc5n2c43)c(C(F)(F)F)c[n+]1C.
What is the InChIKey of 19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene?
The InChIKey is MBNLOKGCIBICTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N2/c1-16-12-17(2)27-25(18(16)3)29-26-22(23(15-35(29)7)31(32,33)34)11-10-21-20-9-8-19(14-30(4,5)6)13-24(20)36(27)28(21)26/h8-13,15H,14H2,1-7H3/q+1.
What are the key properties of 19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene?
19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene has a molecular weight of 487.59 g/mol, XLogP of 8.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-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(21),17,19-undecaene is sourced from PubChem (CID 169015431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).