[1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate

C31H36F3N4O4+ — CID 87170684

IUPAC[1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate
SMILESCc1cc(N2CCC(N(C)C(=O)c3ccc4c(c3)C([N+]3(C)C=C(OC(=O)O)C(C(F)(F)F)=CC3)CC4)CC2)cc(C)n1
InChIInChI=1S/C31H35F3N4O4/c1-19-15-24(16-20(2)35-19)37-12-9-23(10-13-37)36(3)29(39)22-6-5-21-7-8-27(25(21)17-22)38(4)14-11-26(31(32,33)34)28(18-38)42-30(40)41/h5-6,11,15-18,23,27H,7-10,12-14H2,1-4H3/p+1
InChIKeyYFFCWSURNGWKSF-UHFFFAOYSA-O
MW585.65 g/mol
LogP5.91
Rot. Bonds5

About [1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate

[1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate (PubChem CID 87170684) has the molecular formula C31H36F3N4O4+ and a molecular weight of 585.65 g/mol. Its IUPAC name is [1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate
PubChem CID87170684
Molecular FormulaC31H36F3N4O4+
Molecular Weight585.65 g/mol
Exact Mass585.27
IUPAC Name[1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate
SMILESCc1cc(N2CCC(N(C)C(=O)c3ccc4c(c3)C([N+]3(C)C=C(OC(=O)O)C(C(F)(F)F)=CC3)CC4)CC2)cc(C)n1
InChIInChI=1S/C31H35F3N4O4/c1-19-15-24(16-20(2)35-19)37-12-9-23(10-13-37)36(3)29(39)22-6-5-21-7-8-27(25(21)17-22)38(4)14-11-26(31(32,33)34)28(18-38)42-30(40)41/h5-6,11,15-18,23,27H,7-10,12-14H2,1-4H3/p+1
InChIKeyYFFCWSURNGWKSF-UHFFFAOYSA-O
XLogP5.91
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate?
The IUPAC name of [1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate (CID 87170684) is [1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate is Cc1cc(N2CCC(N(C)C(=O)c3ccc4c(c3)C([N+]3(C)C=C(OC(=O)O)C(C(F)(F)F)=CC3)CC4)CC2)cc(C)n1.
What is the InChIKey of [1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate?
The InChIKey is YFFCWSURNGWKSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35F3N4O4/c1-19-15-24(16-20(2)35-19)37-12-9-23(10-13-37)36(3)29(39)22-6-5-21-7-8-27(25(21)17-22)38(4)14-11-26(31(32,33)34)28(18-38)42-30(40)41/h5-6,11,15-18,23,27H,7-10,12-14H2,1-4H3/p+1.
What are the key properties of [1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate?
[1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate has a molecular weight of 585.65 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1-methyl-4-(trifluoromethyl)-2H-pyridin-1-ium-5-yl] hydrogen carbonate is sourced from PubChem (CID 87170684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).