2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate

C34H34F3NO3S — CID 12656061

IUPAC2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
SMILESCCCCCC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C33H34N.CHF3O3S/c1-2-3-4-12-23-34-32-27-17-10-8-13-24(27)19-21-29(32)31(26-15-6-5-7-16-26)30-22-20-25-14-9-11-18-28(25)33(30)34;2-1(3,4)8(5,6)7/h5-11,13-18H,2-4,12,19-23H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBABNVMWDHLEVOD-UHFFFAOYSA-M
MW593.71 g/mol
LogP7.80
Rot. Bonds6

About 2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate

2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate (PubChem CID 12656061) has the molecular formula C34H34F3NO3S and a molecular weight of 593.71 g/mol. Its IUPAC name is 2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
PubChem CID12656061
Molecular FormulaC34H34F3NO3S
Molecular Weight593.71 g/mol
Exact Mass593.22
IUPAC Name2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
SMILESCCCCCC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C33H34N.CHF3O3S/c1-2-3-4-12-23-34-32-27-17-10-8-13-24(27)19-21-29(32)31(26-15-6-5-7-16-26)30-22-20-25-14-9-11-18-28(25)33(30)34;2-1(3,4)8(5,6)7/h5-11,13-18H,2-4,12,19-23H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBABNVMWDHLEVOD-UHFFFAOYSA-M
XLogP7.80
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate with MolForge

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Related Compounds

2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 13350208
methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate
CID 44888385
1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 3797415
2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine
CID 3600714
13-phenyl-2-(2-phenylethyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
CID 5133681
2-(2-methylpropyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 44888381
5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate
CID 3768990
tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate
CID 170780664
2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 170780724
1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 141175726
1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium
CID 3734324
1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
CID 171615379

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate?
The IUPAC name of 2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate (CID 12656061) is 2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate.
What is the SMILES notation for 2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate?
The canonical SMILES for 2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate is CCCCCC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate?
The InChIKey is BABNVMWDHLEVOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H34N.CHF3O3S/c1-2-3-4-12-23-34-32-27-17-10-8-13-24(27)19-21-29(32)31(26-15-6-5-7-16-26)30-22-20-25-14-9-11-18-28(25)33(30)34;2-1(3,4)8(5,6)7/h5-11,13-18H,2-4,12,19-23H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate?
2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate has a molecular weight of 593.71 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate is sourced from PubChem (CID 12656061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).