7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene

C34H49N2+ — CID 123680402

IUPAC7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene
SMILESCCCCC1CC(C)(C)c2cc3c(cc2C1(C)C)[n+](C)c1n3C(C)(CC)C(C)(CC)c2ccccc2-1
InChIInChI=1S/C34H49N2/c1-11-14-17-23-22-31(4,5)26-20-29-28(21-27(26)32(23,6)7)35(10)30-24-18-15-16-19-25(24)33(8,12-2)34(9,13-3)36(29)30/h15-16,18-21,23H,11-14,17,22H2,1-10H3/q+1
InChIKeyATFYUNFGFDFYDA-UHFFFAOYSA-N
MW485.78 g/mol
LogP8.70
Rot. Bonds5

About 7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene

7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene (PubChem CID 123680402) has the molecular formula C34H49N2+ and a molecular weight of 485.78 g/mol. Its IUPAC name is 7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene.

Molecular Properties

Compound Name7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene
PubChem CID123680402
Molecular FormulaC34H49N2+
Molecular Weight485.78 g/mol
Exact Mass485.39
IUPAC Name7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene
SMILESCCCCC1CC(C)(C)c2cc3c(cc2C1(C)C)[n+](C)c1n3C(C)(CC)C(C)(CC)c2ccccc2-1
InChIInChI=1S/C34H49N2/c1-11-14-17-23-22-31(4,5)26-20-29-28(21-27(26)32(23,6)7)35(10)30-24-18-15-16-19-25(24)33(8,12-2)34(9,13-3)36(29)30/h15-16,18-21,23H,11-14,17,22H2,1-10H3/q+1
InChIKeyATFYUNFGFDFYDA-UHFFFAOYSA-N
XLogP8.70
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.78
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene with MolForge

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Related Compounds

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
12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123521946
6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123781734
2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium
CID 123640213
12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123993210
18,19-diethyl-18,19-dimethyl-10,20-diaza-2-azoniahexacyclo[11.7.1.02,11.03,8.04,20.017,21]henicosa-1(21),2,4,6,8,10,12,14,16-nonaene
CID 91376175
5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123633687
(1S)-1-ethyl-3,3-dimethyl-1,2-dihydroindene
CID 149388783
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
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
8,9-diethyl-8,14-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
CID 123201333
8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
CID 123387746

Frequently Asked Questions

What is the IUPAC name of 7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene?
The IUPAC name of 7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene (CID 123680402) is 7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene.
What is the SMILES notation for 7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene?
The canonical SMILES for 7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene is CCCCC1CC(C)(C)c2cc3c(cc2C1(C)C)[n+](C)c1n3C(C)(CC)C(C)(CC)c2ccccc2-1.
What is the InChIKey of 7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene?
The InChIKey is ATFYUNFGFDFYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N2/c1-11-14-17-23-22-31(4,5)26-20-29-28(21-27(26)32(23,6)7)35(10)30-24-18-15-16-19-25(24)33(8,12-2)34(9,13-3)36(29)30/h15-16,18-21,23H,11-14,17,22H2,1-10H3/q+1.
What are the key properties of 7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene?
7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene has a molecular weight of 485.78 g/mol, XLogP of 8.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene is sourced from PubChem (CID 123680402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).