4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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

C40H48N4O2+2 — CID 160801589

IUPAC4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC13Oc4c(cc(CCCCn5ccnc5)cc4C(C)(C)C)C=[N+]1c1ccccc1[N+]3=C2
InChIInChI=1S/C40H48N4O2/c1-37(2,3)30-22-29-25-44-34-16-11-10-15-33(34)43-24-28-20-27(14-12-13-18-42-19-17-41-26-42)21-31(38(4,5)6)35(28)45-40(43,44)46-36(29)32(23-30)39(7,8)9/h10-11,15-17,19-26H,12-14,18H2,1-9H3/q+2
InChIKeyFZBQMQITKFLSFE-UHFFFAOYSA-N
MW616.85 g/mol
LogP8.73
Rot. Bonds5

About 4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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

4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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 (PubChem CID 160801589) has the molecular formula C40H48N4O2+2 and a molecular weight of 616.85 g/mol. Its IUPAC name is 4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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.

Molecular Properties

Compound Name4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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
PubChem CID160801589
Molecular FormulaC40H48N4O2+2
Molecular Weight616.85 g/mol
Exact Mass616.38
IUPAC Name4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC13Oc4c(cc(CCCCn5ccnc5)cc4C(C)(C)C)C=[N+]1c1ccccc1[N+]3=C2
InChIInChI=1S/C40H48N4O2/c1-37(2,3)30-22-29-25-44-34-16-11-10-15-33(34)43-24-28-20-27(14-12-13-18-42-19-17-41-26-42)21-31(38(4,5)6)35(28)45-40(43,44)46-36(29)32(23-30)39(7,8)9/h10-11,15-17,19-26H,12-14,18H2,1-9H3/q+2
InChIKeyFZBQMQITKFLSFE-UHFFFAOYSA-N
XLogP8.73
TPSA42.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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?
The IUPAC name of 4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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 160801589) is 4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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.
What is the SMILES notation for 4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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?
The canonical SMILES for 4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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 is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC13Oc4c(cc(CCCCn5ccnc5)cc4C(C)(C)C)C=[N+]1c1ccccc1[N+]3=C2.
What is the InChIKey of 4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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?
The InChIKey is FZBQMQITKFLSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O2/c1-37(2,3)30-22-29-25-44-34-16-11-10-15-33(34)43-24-28-20-27(14-12-13-18-42-19-17-41-26-42)21-31(38(4,5)6)35(28)45-40(43,44)46-36(29)32(23-30)39(7,8)9/h10-11,15-17,19-26H,12-14,18H2,1-9H3/q+2.
What are the key properties of 4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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?
4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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 has a molecular weight of 616.85 g/mol, XLogP of 8.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,23-tritert-butyl-21-(4-imidazol-1-ylbutyl)-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 is sourced from PubChem (CID 160801589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).