4,6-ditert-butyl-21-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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

C44H58N6O2+2 — CID 160604629

IUPAC4,6-ditert-butyl-21-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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(C(C)(CCCn2ccnc2)CCCn2ccnc2)cc2c1OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1C1CCCCC1[N+]3=C2
InChIInChI=1S/C44H58N6O2/c1-31-23-35(43(8,15-11-19-47-21-17-45-29-47)16-12-20-48-22-18-46-30-48)25-32-27-49-37-13-9-10-14-38(37)50-28-33-24-34(41(2,3)4)26-36(42(5,6)7)40(33)52-44(49,50)51-39(31)32/h17-18,21-30,37-38H,9-16,19-20H2,1-8H3/q+2
InChIKeyYJPHDAOHUDLNTQ-UHFFFAOYSA-N
MW702.99 g/mol
LogP8.49
Rot. Bonds9

About 4,6-ditert-butyl-21-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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 160604629) has the molecular formula C44H58N6O2+2 and a molecular weight of 702.99 g/mol. Its IUPAC name is 4,6-ditert-butyl-21-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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 CID160604629
Molecular FormulaC44H58N6O2+2
Molecular Weight702.99 g/mol
Exact Mass702.46
IUPAC Name4,6-ditert-butyl-21-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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(C(C)(CCCn2ccnc2)CCCn2ccnc2)cc2c1OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1C1CCCCC1[N+]3=C2
InChIInChI=1S/C44H58N6O2/c1-31-23-35(43(8,15-11-19-47-21-17-45-29-47)16-12-20-48-22-18-46-30-48)25-32-27-49-37-13-9-10-14-38(37)50-28-33-24-34(41(2,3)4)26-36(42(5,6)7)40(33)52-44(49,50)51-39(31)32/h17-18,21-30,37-38H,9-16,19-20H2,1-8H3/q+2
InChIKeyYJPHDAOHUDLNTQ-UHFFFAOYSA-N
XLogP8.49
TPSA60.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.99
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,6-ditert-butyl-21-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-21-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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 160604629) is 4,6-ditert-butyl-21-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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(C(C)(CCCn2ccnc2)CCCn2ccnc2)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-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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 YJPHDAOHUDLNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N6O2/c1-31-23-35(43(8,15-11-19-47-21-17-45-29-47)16-12-20-48-22-18-46-30-48)25-32-27-49-37-13-9-10-14-38(37)50-28-33-24-34(41(2,3)4)26-36(42(5,6)7)40(33)52-44(49,50)51-39(31)32/h17-18,21-30,37-38H,9-16,19-20H2,1-8H3/q+2.
What are the key properties of 4,6-ditert-butyl-21-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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 702.99 g/mol, XLogP of 8.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-21-[1,7-di(imidazol-1-yl)-4-methylheptan-4-yl]-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 160604629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).