4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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

C39H49N7O2+2 — CID 58320152

IUPAC4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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
SMILESCc1cc(Cn2cc(CCCn3ccnc3)nn2)cc2c1OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1C1CCCCC1[N+]3=C2
InChIInChI=1S/C39H49N7O2/c1-26-17-27(21-44-24-31(41-42-44)11-10-15-43-16-14-40-25-43)18-28-22-45-33-12-8-9-13-34(33)46-23-29-19-30(37(2,3)4)20-32(38(5,6)7)36(29)48-39(45,46)47-35(26)28/h14,16-20,22-25,33-34H,8-13,15,21H2,1-7H3/q+2
InChIKeyJUUMAUWSPXKVDS-UHFFFAOYSA-N
MW647.87 g/mol
LogP6.34
Rot. Bonds6

About 4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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

4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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 (PubChem CID 58320152) has the molecular formula C39H49N7O2+2 and a molecular weight of 647.87 g/mol. Its IUPAC name is 4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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.

Molecular Properties

Compound Name4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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
PubChem CID58320152
Molecular FormulaC39H49N7O2+2
Molecular Weight647.87 g/mol
Exact Mass647.39
IUPAC Name4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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
SMILESCc1cc(Cn2cc(CCCn3ccnc3)nn2)cc2c1OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1C1CCCCC1[N+]3=C2
InChIInChI=1S/C39H49N7O2/c1-26-17-27(21-44-24-31(41-42-44)11-10-15-43-16-14-40-25-43)18-28-22-45-33-12-8-9-13-34(33)46-23-29-19-30(37(2,3)4)20-32(38(5,6)7)36(29)48-39(45,46)47-35(26)28/h14,16-20,22-25,33-34H,8-13,15,21H2,1-7H3/q+2
InChIKeyJUUMAUWSPXKVDS-UHFFFAOYSA-N
XLogP6.34
TPSA73.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.87
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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 with MolForge

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Related Compounds

CID 178271303
CID 178271303
4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-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 58320047
4-Tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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 58320060
(4R,8aS)-4-benzhydryl-2-[2-methoxy-5-(3-methyl-3H-imidazol-4-yl)benzyl]octahydropyrrolo[1,2-a]pyrazine dihydrochloride
CID 69819243
(4R,8aS)-4-benzhydryl-2-[[2-methoxy-5-(3-methylimidazol-4-yl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 69819244
7-[(4-Methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-4,7-dimethyl-9-(3-methylphenyl)-6,9-dihydrotetrazolo[5,1-b]quinazoline
CID 142817806
2-[3-(1-Heptyltriazol-4-yl)phenoxy]-4-[3-(1-methylimidazol-4-yl)phenoxy]-6-[3-(1-methyltriazol-4-yl)phenoxy]-1,3,5-triazine
CID 156164677
2-[3-(1-Propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine
CID 156661284
4,23-Dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;methane
CID 157123851
4,23-Dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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 157123852
4,23-Dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;methane
CID 158271768
4,23-Dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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 158271769

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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?
The IUPAC name of 4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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 58320152) is 4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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.
What is the SMILES notation for 4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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?
The canonical SMILES for 4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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 is Cc1cc(Cn2cc(CCCn3ccnc3)nn2)cc2c1OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1C1CCCCC1[N+]3=C2.
What is the InChIKey of 4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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?
The InChIKey is JUUMAUWSPXKVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N7O2/c1-26-17-27(21-44-24-31(41-42-44)11-10-15-43-16-14-40-25-43)18-28-22-45-33-12-8-9-13-34(33)46-23-29-19-30(37(2,3)4)20-32(38(5,6)7)36(29)48-39(45,46)47-35(26)28/h14,16-20,22-25,33-34H,8-13,15,21H2,1-7H3/q+2.
What are the key properties of 4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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?
4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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 has a molecular weight of 647.87 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-21-[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-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 is sourced from PubChem (CID 58320152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).