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

C35H48N2O2+2 — CID 159210588

IUPAC4,6-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
SMILESCCCCCc1cc(C)c2c(c1)C=[N+]1C3CCCCC3[N+]3=Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4OC13O2
InChIInChI=1S/C35H48N2O2/c1-9-10-11-14-24-17-23(2)31-25(18-24)21-36-29-15-12-13-16-30(29)37-22-26-19-27(33(3,4)5)20-28(34(6,7)8)32(26)39-35(36,37)38-31/h17-22,29-30H,9-16H2,1-8H3/q+2
InChIKeyMRNHROQCPFHLKH-UHFFFAOYSA-N
MW528.78 g/mol
LogP7.61
Rot. Bonds4

About 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

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 (PubChem CID 159210588) has the molecular formula C35H48N2O2+2 and a molecular weight of 528.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6-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
PubChem CID159210588
Molecular FormulaC35H48N2O2+2
Molecular Weight528.78 g/mol
Exact Mass528.37
IUPAC Name4,6-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
SMILESCCCCCc1cc(C)c2c(c1)C=[N+]1C3CCCCC3[N+]3=Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4OC13O2
InChIInChI=1S/C35H48N2O2/c1-9-10-11-14-24-17-23(2)31-25(18-24)21-36-29-15-12-13-16-30(29)37-22-26-19-27(33(3,4)5)20-28(34(6,7)8)32(26)39-35(36,37)38-31/h17-22,29-30H,9-16H2,1-8H3/q+2
InChIKeyMRNHROQCPFHLKH-UHFFFAOYSA-N
XLogP7.61
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 57.61
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 4,6-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCc1cc(C)c2c(c1)C=[N+]1C3CCCCC3[N+]3=Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4OC13O2.
What is the InChIKey of 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?
The InChIKey is MRNHROQCPFHLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O2/c1-9-10-11-14-24-17-23(2)31-25(18-24)21-36-29-15-12-13-16-30(29)37-22-26-19-27(33(3,4)5)20-28(34(6,7)8)32(26)39-35(36,37)38-31/h17-22,29-30H,9-16H2,1-8H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 528.78 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159210588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).