4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium

C37H36NO+ — CID 166044129

IUPAC4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
SMILES[2H]C1(c2ccc(-c3cc[n+](C)c(-c4c(C)ccc5c4oc4c6ccccc6ccc54)c3)cc2)CCC(C)(C)CC1
InChIInChI=1S/C37H36NO/c1-24-9-15-32-31-16-14-28-7-5-6-8-30(28)35(31)39-36(32)34(24)33-23-29(19-22-38(33)4)26-12-10-25(11-13-26)27-17-20-37(2,3)21-18-27/h5-16,19,22-23,27H,17-18,20-21H2,1-4H3/q+1/i27D
InChIKeySEBOXXGCQQHNOT-BPVCDHNKSA-N
MW511.71 g/mol
LogP9.89
Rot. Bonds3

About 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium

4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium (PubChem CID 166044129) has the molecular formula C37H36NO+ and a molecular weight of 511.71 g/mol. Its IUPAC name is 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
PubChem CID166044129
Molecular FormulaC37H36NO+
Molecular Weight511.71 g/mol
Exact Mass511.29
IUPAC Name4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
SMILES[2H]C1(c2ccc(-c3cc[n+](C)c(-c4c(C)ccc5c4oc4c6ccccc6ccc54)c3)cc2)CCC(C)(C)CC1
InChIInChI=1S/C37H36NO/c1-24-9-15-32-31-16-14-28-7-5-6-8-30(28)35(31)39-36(32)34(24)33-23-29(19-22-38(33)4)26-12-10-25(11-13-26)27-17-20-37(2,3)21-18-27/h5-16,19,22-23,27H,17-18,20-21H2,1-4H3/q+1/i27D
InChIKeySEBOXXGCQQHNOT-BPVCDHNKSA-N
XLogP9.89
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium
CID 157188990
4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044202
2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 166038028
2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 147431002
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
CID 166038359
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 166037895
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium
CID 159158037
4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038084
2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849822
2-[6-[4-(1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037825

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?
The IUPAC name of 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium (CID 166044129) is 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium.
What is the SMILES notation for 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?
The canonical SMILES for 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium is [2H]C1(c2ccc(-c3cc[n+](C)c(-c4c(C)ccc5c4oc4c6ccccc6ccc54)c3)cc2)CCC(C)(C)CC1.
What is the InChIKey of 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?
The InChIKey is SEBOXXGCQQHNOT-BPVCDHNKSA-N. The full InChI is InChI=1S/C37H36NO/c1-24-9-15-32-31-16-14-28-7-5-6-8-30(28)35(31)39-36(32)34(24)33-23-29(19-22-38(33)4)26-12-10-25(11-13-26)27-17-20-37(2,3)21-18-27/h5-16,19,22-23,27H,17-18,20-21H2,1-4H3/q+1/i27D.
What are the key properties of 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium has a molecular weight of 511.71 g/mol, XLogP of 9.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium is sourced from PubChem (CID 166044129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).