11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene

C37H33N2+ — CID 176845147

IUPAC11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene
SMILESCc1cccc2c3cc4c(cc3n(-c3cc(C(C)(C)C)cc[n+]3C)c12)C1c2ccccc2C4c2ccccc21
InChIInChI=1S/C37H33N2/c1-22-11-10-16-28-29-20-30-31(35-26-14-8-6-12-24(26)34(30)25-13-7-9-15-27(25)35)21-32(29)39(36(22)28)33-19-23(37(2,3)4)17-18-38(33)5/h6-21,34-35H,1-5H3/q+1
InChIKeyIJQFEGNJOYKPDR-UHFFFAOYSA-N
MW505.69 g/mol
LogP8.20
Rot. Bonds1

About 11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene

11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene (PubChem CID 176845147) has the molecular formula C37H33N2+ and a molecular weight of 505.69 g/mol. Its IUPAC name is 11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene.

Molecular Properties

Compound Name11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene
PubChem CID176845147
Molecular FormulaC37H33N2+
Molecular Weight505.69 g/mol
Exact Mass505.26
IUPAC Name11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene
SMILESCc1cccc2c3cc4c(cc3n(-c3cc(C(C)(C)C)cc[n+]3C)c12)C1c2ccccc2C4c2ccccc21
InChIInChI=1S/C37H33N2/c1-22-11-10-16-28-29-20-30-31(35-26-14-8-6-12-24(26)34(30)25-13-7-9-15-27(25)35)21-32(29)39(36(22)28)33-19-23(37(2,3)4)17-18-38(33)5/h6-21,34-35H,1-5H3/q+1
InChIKeyIJQFEGNJOYKPDR-UHFFFAOYSA-N
XLogP8.20
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene with MolForge

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Related Compounds

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CID 176845178
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9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole
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9-[4-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium-2-yl]-1-methylcarbazole;9-[5-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium-2-yl]-1-methylcarbazole;9-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyridin-1-ium-2-yl]-1-methylcarbazole
CID 158431142
9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole
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CID 59773314
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Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene?
The IUPAC name of 11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene (CID 176845147) is 11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene.
What is the SMILES notation for 11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene?
The canonical SMILES for 11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene is Cc1cccc2c3cc4c(cc3n(-c3cc(C(C)(C)C)cc[n+]3C)c12)C1c2ccccc2C4c2ccccc21.
What is the InChIKey of 11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene?
The InChIKey is IJQFEGNJOYKPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N2/c1-22-11-10-16-28-29-20-30-31(35-26-14-8-6-12-24(26)34(30)25-13-7-9-15-27(25)35)21-32(29)39(36(22)28)33-19-23(37(2,3)4)17-18-38(33)5/h6-21,34-35H,1-5H3/q+1.
What are the key properties of 11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene?
11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene has a molecular weight of 505.69 g/mol, XLogP of 8.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene is sourced from PubChem (CID 176845147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).