4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium

C35H32NO2+ — CID 167358172

IUPAC4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2c4cc5c(cc4ccc32)oc2ccccc25)cc1CC(C)(C)C
InChIInChI=1S/C35H32NO2/c1-20-11-13-26-25-14-12-22-16-31-28(24-9-7-8-10-30(24)37-31)17-27(22)33(25)38-34(26)32(20)29-15-23(18-35(3,4)5)21(2)19-36(29)6/h7-17,19H,18H2,1-6H3/q+1
InChIKeyXOMWGCUXKOCYRM-UHFFFAOYSA-N
MW498.65 g/mol
LogP9.34
Rot. Bonds2

About 4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium

4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium (PubChem CID 167358172) has the molecular formula C35H32NO2+ and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium
PubChem CID167358172
Molecular FormulaC35H32NO2+
Molecular Weight498.65 g/mol
Exact Mass498.24
IUPAC Name4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2c4cc5c(cc4ccc32)oc2ccccc25)cc1CC(C)(C)C
InChIInChI=1S/C35H32NO2/c1-20-11-13-26-25-14-12-22-16-31-28(24-9-7-8-10-30(24)37-31)17-27(22)33(25)38-34(26)32(20)29-15-23(18-35(3,4)5)21(2)19-36(29)6/h7-17,19H,18H2,1-6H3/q+1
InChIKeyXOMWGCUXKOCYRM-UHFFFAOYSA-N
XLogP9.34
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium with MolForge

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Related Compounds

4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418225
1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
CID 159882265
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073
trimethyl-[1-methyl-6-(3-methyldibenzofuran-4-yl)-4-(2-methylpropyl)pyridin-1-ium-3-yl]germane
CID 167365044
1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418212
4-(2,2-dimethylpropyl)-1-methyl-2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridin-1-ium
CID 167357663
20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene
CID 177124518
8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140708094
2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium
CID 156661791
2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 164798168
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 169077031
5-tert-butyl-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 171723629

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium?
The IUPAC name of 4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium (CID 167358172) is 4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium is Cc1c[n+](C)c(-c2c(C)ccc3c2oc2c4cc5c(cc4ccc32)oc2ccccc25)cc1CC(C)(C)C.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium?
The InChIKey is XOMWGCUXKOCYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32NO2/c1-20-11-13-26-25-14-12-22-16-31-28(24-9-7-8-10-30(24)37-31)17-27(22)33(25)38-34(26)32(20)29-15-23(18-35(3,4)5)21(2)19-36(29)6/h7-17,19H,18H2,1-6H3/q+1.
What are the key properties of 4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium?
4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium has a molecular weight of 498.65 g/mol, XLogP of 9.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium is sourced from PubChem (CID 167358172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).