4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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

C41H51N5O2+2 — CID 160673414

IUPAC4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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(CN3CCCN4CCCN=C43)c1)OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1c1ccccc1[N+]3=C2
InChIInChI=1S/C41H51N5O2/c1-38(2,3)30-20-27(24-44-19-13-18-43-17-12-16-42-37(43)44)35-28(21-30)25-45-33-14-10-11-15-34(33)46-26-29-22-31(39(4,5)6)23-32(40(7,8)9)36(29)48-41(45,46)47-35/h10-11,14-15,20-23,25-26H,12-13,16-19,24H2,1-9H3/q+2
InChIKeyDZIIVTCLYAXDKW-UHFFFAOYSA-N
MW645.89 g/mol
LogP7.78
Rot. Bonds2

About 4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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

4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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 160673414) has the molecular formula C41H51N5O2+2 and a molecular weight of 645.89 g/mol. Its IUPAC name is 4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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 Name4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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 CID160673414
Molecular FormulaC41H51N5O2+2
Molecular Weight645.89 g/mol
Exact Mass645.40
IUPAC Name4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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(CN3CCCN4CCCN=C43)c1)OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1c1ccccc1[N+]3=C2
InChIInChI=1S/C41H51N5O2/c1-38(2,3)30-20-27(24-44-19-13-18-43-17-12-16-42-37(43)44)35-28(21-30)25-45-33-14-10-11-15-34(33)46-26-29-22-31(39(4,5)6)23-32(40(7,8)9)36(29)48-41(45,46)47-35/h10-11,14-15,20-23,25-26H,12-13,16-19,24H2,1-9H3/q+2
InChIKeyDZIIVTCLYAXDKW-UHFFFAOYSA-N
XLogP7.78
TPSA43.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.89
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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 4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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 4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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 160673414) is 4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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 4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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 4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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(CN3CCCN4CCCN=C43)c1)OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1c1ccccc1[N+]3=C2.
What is the InChIKey of 4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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 DZIIVTCLYAXDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N5O2/c1-38(2,3)30-20-27(24-44-19-13-18-43-17-12-16-42-37(43)44)35-28(21-30)25-45-33-14-10-11-15-34(33)46-26-29-22-31(39(4,5)6)23-32(40(7,8)9)36(29)48-41(45,46)47-35/h10-11,14-15,20-23,25-26H,12-13,16-19,24H2,1-9H3/q+2.
What are the key properties of 4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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?
4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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 645.89 g/mol, XLogP of 7.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-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 160673414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).