4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium

C34H36NO+ — CID 157329000

IUPAC4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])CC1(CC([2H])([2H])[2H])c2ccccc2-c2c1ccc1c2oc2c(-c3cc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]3C)c(C)ccc21
InChIInChI=1S/C34H36NO/c1-8-34(9-2)27-13-11-10-12-25(27)31-28(34)17-16-24-23-15-14-21(5)30(32(23)36-33(24)31)29-18-26(20(3)4)22(6)19-35(29)7/h10-20H,8-9H2,1-7H3/q+1/i1D3,2D3,3D3,4D3,6D3,20D
InChIKeyIIKFCNRPHSHSQK-FEKYBFLDSA-N
MW490.77 g/mol
LogP8.90
Rot. Bonds9

About 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium

4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 157329000) has the molecular formula C34H36NO+ and a molecular weight of 490.77 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID157329000
Molecular FormulaC34H36NO+
Molecular Weight490.77 g/mol
Exact Mass490.38
IUPAC Name4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])CC1(CC([2H])([2H])[2H])c2ccccc2-c2c1ccc1c2oc2c(-c3cc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]3C)c(C)ccc21
InChIInChI=1S/C34H36NO/c1-8-34(9-2)27-13-11-10-12-25(27)31-28(34)17-16-24-23-15-14-21(5)30(32(23)36-33(24)31)29-18-26(20(3)4)22(6)19-35(29)7/h10-20H,8-9H2,1-7H3/q+1/i1D3,2D3,3D3,4D3,6D3,20D
InChIKeyIIKFCNRPHSHSQK-FEKYBFLDSA-N
XLogP8.90
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium with MolForge

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Related Compounds

1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium
CID 155648913
18-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 157069434
18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 156661778
2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 159200392
6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile
CID 162505898
4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile
CID 169283139
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073
1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 171723861
18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-9,9-bis(trideuteriomethyl)-20-oxa-7-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 155648844
5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 161072099
4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171723887
8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158796741

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium (CID 157329000) is 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])CC1(CC([2H])([2H])[2H])c2ccccc2-c2c1ccc1c2oc2c(-c3cc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]3C)c(C)ccc21.
What is the InChIKey of 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is IIKFCNRPHSHSQK-FEKYBFLDSA-N. The full InChI is InChI=1S/C34H36NO/c1-8-34(9-2)27-13-11-10-12-25(27)31-28(34)17-16-24-23-15-14-21(5)30(32(23)36-33(24)31)29-18-26(20(3)4)22(6)19-35(29)7/h10-20H,8-9H2,1-7H3/q+1/i1D3,2D3,3D3,4D3,6D3,20D.
What are the key properties of 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium?
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 490.77 g/mol, XLogP of 8.90, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 157329000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).