24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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

C33H30FN2+ — CID 170233721

IUPAC24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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
SMILESCc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)c1c2c(ccc4c5ccc(F)cc5n3c42)cc[n+]1C
InChIInChI=1S/C33H30FN2/c1-18-7-10-22-25(15-18)19(2)28-31(26(22)17-33(3,4)5)36-27-16-21(34)9-12-23(27)24-11-8-20-13-14-35(6)32(28)29(20)30(24)36/h7-16H,17H2,1-6H3/q+1
InChIKeyIVKOFYZFGHXSFZ-UHFFFAOYSA-N
MW473.62 g/mol
LogP8.31
Rot. Bonds1

About 24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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

24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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 (PubChem CID 170233721) has the molecular formula C33H30FN2+ and a molecular weight of 473.62 g/mol. Its IUPAC name is 24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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.

Molecular Properties

Compound Name24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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
PubChem CID170233721
Molecular FormulaC33H30FN2+
Molecular Weight473.62 g/mol
Exact Mass473.24
IUPAC Name24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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
SMILESCc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)c1c2c(ccc4c5ccc(F)cc5n3c42)cc[n+]1C
InChIInChI=1S/C33H30FN2/c1-18-7-10-22-25(15-18)19(2)28-31(26(22)17-33(3,4)5)36-27-16-21(34)9-12-23(27)24-11-8-20-13-14-35(6)32(28)29(20)30(24)36/h7-16H,17H2,1-6H3/q+1
InChIKeyIVKOFYZFGHXSFZ-UHFFFAOYSA-N
XLogP8.31
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 58.31
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 24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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?
The IUPAC name of 24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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 170233721) is 24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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.
What is the SMILES notation for 24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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?
The canonical SMILES for 24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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 is Cc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)c1c2c(ccc4c5ccc(F)cc5n3c42)cc[n+]1C.
What is the InChIKey of 24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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?
The InChIKey is IVKOFYZFGHXSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN2/c1-18-7-10-22-25(15-18)19(2)28-31(26(22)17-33(3,4)5)36-27-16-21(34)9-12-23(27)24-11-8-20-13-14-35(6)32(28)29(20)30(24)36/h7-16H,17H2,1-6H3/q+1.
What are the key properties of 24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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?
24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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 has a molecular weight of 473.62 g/mol, XLogP of 8.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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 is sourced from PubChem (CID 170233721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).