1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium

C30H28N+ — CID 158257907

IUPAC1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium
SMILESCc1c[n+](C)c(-c2cc3c4ccccc4c4cccc5c4c3c(c2C)C5)cc1C(C)C
InChIInChI=1S/C30H28N/c1-17(2)24-15-28(31(5)16-18(24)3)25-14-27-22-11-7-6-10-21(22)23-12-8-9-20-13-26(19(25)4)30(27)29(20)23/h6-12,14-17H,13H2,1-5H3/q+1
InChIKeyIFRKDFMRUWMTHK-UHFFFAOYSA-N
MW402.56 g/mol
LogP7.28
Rot. Bonds2

About 1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium

1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium (PubChem CID 158257907) has the molecular formula C30H28N+ and a molecular weight of 402.56 g/mol. Its IUPAC name is 1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium
PubChem CID158257907
Molecular FormulaC30H28N+
Molecular Weight402.56 g/mol
Exact Mass402.22
IUPAC Name1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium
SMILESCc1c[n+](C)c(-c2cc3c4ccccc4c4cccc5c4c3c(c2C)C5)cc1C(C)C
InChIInChI=1S/C30H28N/c1-17(2)24-15-28(31(5)16-18(24)3)25-14-27-22-11-7-6-10-21(22)23-12-8-9-20-13-26(19(25)4)30(27)29(20)23/h6-12,14-17H,13H2,1-5H3/q+1
InChIKeyIFRKDFMRUWMTHK-UHFFFAOYSA-N
XLogP7.28
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium with MolForge

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Related Compounds

1,5-dimethyl-2-(1-methyl-4-phenyl-9H-fluoren-2-yl)-4-propan-2-ylpyridin-1-ium
CID 157464896
2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 140920618
1,4,5-trimethyl-2-(1-methyl-9H-fluoren-2-yl)pyridin-1-ium
CID 162171780
2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 148907689
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073
2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464345
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140708199
2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium
CID 158111506
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140878082
2-(2,4-dimethyl-5-phenylphenyl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 140920683
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464470
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium
CID 158409899

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium?
The IUPAC name of 1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium (CID 158257907) is 1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium?
The canonical SMILES for 1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium is Cc1c[n+](C)c(-c2cc3c4ccccc4c4cccc5c4c3c(c2C)C5)cc1C(C)C.
What is the InChIKey of 1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium?
The InChIKey is IFRKDFMRUWMTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N/c1-17(2)24-15-28(31(5)16-18(24)3)25-14-27-22-11-7-6-10-21(22)23-12-8-9-20-13-26(19(25)4)30(27)29(20)23/h6-12,14-17H,13H2,1-5H3/q+1.
What are the key properties of 1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium?
1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium has a molecular weight of 402.56 g/mol, XLogP of 7.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-(2-methyl-3-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaenyl)-4-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 158257907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).