4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene

C39H46N4O2+4 — CID 58320185

IUPAC4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene
SMILESCc1cc(CCCC[n+]2ccccc2)cc2c1OC13Oc4c(C)cc(CCCC[n+]5ccccc5)cc4C=[N+]1C(C)(C)C[N+]3=C2
InChIInChI=1S/C39H46N4O2/c1-30-23-32(15-7-13-21-40-17-9-5-10-18-40)25-34-27-42-29-38(3,4)43-28-35-26-33(16-8-14-22-41-19-11-6-12-20-41)24-31(2)37(35)45-39(42,43)44-36(30)34/h5-6,9-12,17-20,23-28H,7-8,13-16,21-22,29H2,1-4H3/q+4
InChIKeyXIDHAVFKCUPYDR-UHFFFAOYSA-N
MW602.82 g/mol
LogP5.68
Rot. Bonds10

About 4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene

4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene (PubChem CID 58320185) has the molecular formula C39H46N4O2+4 and a molecular weight of 602.82 g/mol. Its IUPAC name is 4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene.

Molecular Properties

Compound Name4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene
PubChem CID58320185
Molecular FormulaC39H46N4O2+4
Molecular Weight602.82 g/mol
Exact Mass602.36
IUPAC Name4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene
SMILESCc1cc(CCCC[n+]2ccccc2)cc2c1OC13Oc4c(C)cc(CCCC[n+]5ccccc5)cc4C=[N+]1C(C)(C)C[N+]3=C2
InChIInChI=1S/C39H46N4O2/c1-30-23-32(15-7-13-21-40-17-9-5-10-18-40)25-34-27-42-29-38(3,4)43-28-35-26-33(16-8-14-22-41-19-11-6-12-20-41)24-31(2)37(35)45-39(42,43)44-36(30)34/h5-6,9-12,17-20,23-28H,7-8,13-16,21-22,29H2,1-4H3/q+4
InChIKeyXIDHAVFKCUPYDR-UHFFFAOYSA-N
XLogP5.68
TPSA32.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene with MolForge

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Related Compounds

triphenyl-[4-(4,12,12,19-tetramethyl-17-pentyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)butyl]arsanium
CID 147078688
N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine
CID 157327217
[4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium
CID 146747279
N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine
CID 58320230
[4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane
CID 159269311
1-docosylpyridin-1-ium;dodecylbenzene
CID 175305615
1-[4-(4-butylphenyl)butyl]pyridin-1-ium
CID 157420340
6,21-bis(4-imidazol-1-ylbutyl)-4,23-dimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 161101320
4,6-ditert-butyl-23-methyl-21-pentyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene
CID 159210588
4-methyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
CID 24781680
1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium
CID 23338438
1-hexadecylpyridin-1-ium
CID 159475499

Frequently Asked Questions

What is the IUPAC name of 4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene?
The IUPAC name of 4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene (CID 58320185) is 4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene.
What is the SMILES notation for 4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene?
The canonical SMILES for 4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene is Cc1cc(CCCC[n+]2ccccc2)cc2c1OC13Oc4c(C)cc(CCCC[n+]5ccccc5)cc4C=[N+]1C(C)(C)C[N+]3=C2.
What is the InChIKey of 4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene?
The InChIKey is XIDHAVFKCUPYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O2/c1-30-23-32(15-7-13-21-40-17-9-5-10-18-40)25-34-27-42-29-38(3,4)43-28-35-26-33(16-8-14-22-41-19-11-6-12-20-41)24-31(2)37(35)45-39(42,43)44-36(30)34/h5-6,9-12,17-20,23-28H,7-8,13-16,21-22,29H2,1-4H3/q+4.
What are the key properties of 4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene?
4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene has a molecular weight of 602.82 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene is sourced from PubChem (CID 58320185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).