15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene

C36H43N2+ — CID 123902878

IUPAC15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene
SMILESCCC1(C)c2ccccc2-c2n(-c3c(C)cccc3C)c3cc4c(cc3[n+]2C1(C)CC)C1CCCC4CC1
InChIInChI=1S/C36H43N2/c1-7-35(5)30-18-10-9-17-27(30)34-37(33-23(3)13-11-14-24(33)4)31-21-28-25-15-12-16-26(20-19-25)29(28)22-32(31)38(34)36(35,6)8-2/h9-11,13-14,17-18,21-22,25-26H,7-8,12,15-16,19-20H2,1-6H3/q+1
InChIKeyHUUUAJYCZDHVLB-UHFFFAOYSA-N
MW503.75 g/mol
LogP9.15
Rot. Bonds3

About 15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene

15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene (PubChem CID 123902878) has the molecular formula C36H43N2+ and a molecular weight of 503.75 g/mol. Its IUPAC name is 15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene.

Molecular Properties

Compound Name15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene
PubChem CID123902878
Molecular FormulaC36H43N2+
Molecular Weight503.75 g/mol
Exact Mass503.34
IUPAC Name15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene
SMILESCCC1(C)c2ccccc2-c2n(-c3c(C)cccc3C)c3cc4c(cc3[n+]2C1(C)CC)C1CCCC4CC1
InChIInChI=1S/C36H43N2/c1-7-35(5)30-18-10-9-17-27(30)34-37(33-23(3)13-11-14-24(33)4)31-21-28-25-15-12-16-26(20-19-25)29(28)22-32(31)38(34)36(35,6)8-2/h9-11,13-14,17-18,21-22,25-26H,7-8,12,15-16,19-20H2,1-6H3/q+1
InChIKeyHUUUAJYCZDHVLB-UHFFFAOYSA-N
XLogP9.15
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.75
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene with MolForge

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Related Compounds

12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123993210
1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 123148078
12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123815500
1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium
CID 123479657
7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium
CID 140756461
6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123781734
1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123566790
13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene
CID 123930739
5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 91806819
2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium
CID 123151655
7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene
CID 123745859
12,13-diethyl-12,13-dimethyl-14-azoniaheptacyclo[20.3.1.120,24.02,19.04,17.05,14.06,11]heptacosa-2(19),3,5(14),6,8,10,15,17-octaene
CID 123908540

Frequently Asked Questions

What is the IUPAC name of 15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene?
The IUPAC name of 15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene (CID 123902878) is 15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene.
What is the SMILES notation for 15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene?
The canonical SMILES for 15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene is CCC1(C)c2ccccc2-c2n(-c3c(C)cccc3C)c3cc4c(cc3[n+]2C1(C)CC)C1CCCC4CC1.
What is the InChIKey of 15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene?
The InChIKey is HUUUAJYCZDHVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N2/c1-7-35(5)30-18-10-9-17-27(30)34-37(33-23(3)13-11-14-24(33)4)31-21-28-25-15-12-16-26(20-19-25)29(28)22-32(31)38(34)36(35,6)8-2/h9-11,13-14,17-18,21-22,25-26H,7-8,12,15-16,19-20H2,1-6H3/q+1.
What are the key properties of 15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene?
15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene has a molecular weight of 503.75 g/mol, XLogP of 9.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene is sourced from PubChem (CID 123902878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).