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

C50H58N6O2+4 — CID 158271768

IUPAC4,23-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
SMILESC.Cc1cc(-c2ccccc2CCCn2cc[n+](C)c2)cc2c1OC13Oc4c(C)cc(-c5ccccc5CCCn5cc[n+](C)c5)cc4C=[N+]1C1CCCCC1[N+]3=C2
InChIInChI=1S/C49H54N6O2.CH4/c1-35-27-39(43-17-7-5-13-37(43)15-11-21-52-25-23-50(3)33-52)29-41-31-54-45-19-9-10-20-46(45)55-32-42-30-40(28-36(2)48(42)57-49(54,55)56-47(35)41)44-18-8-6-14-38(44)16-12-22-53-26-24-51(4)34-53;/h5-8,13-14,17-18,23-34,45-46H,9-12,15-16,19-22H2,1-4H3;1H4/q+4;
InChIKeyBUZWXCLMNNYQBM-UHFFFAOYSA-N
MW775.05 g/mol
LogP8.08
Rot. Bonds10

About 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

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 (PubChem CID 158271768) has the molecular formula C50H58N6O2+4 and a molecular weight of 775.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,23-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
PubChem CID158271768
Molecular FormulaC50H58N6O2+4
Molecular Weight775.05 g/mol
Exact Mass774.46
IUPAC Name4,23-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
SMILESC.Cc1cc(-c2ccccc2CCCn2cc[n+](C)c2)cc2c1OC13Oc4c(C)cc(-c5ccccc5CCCn5cc[n+](C)c5)cc4C=[N+]1C1CCCCC1[N+]3=C2
InChIInChI=1S/C49H54N6O2.CH4/c1-35-27-39(43-17-7-5-13-37(43)15-11-21-52-25-23-50(3)33-52)29-41-31-54-45-19-9-10-20-46(45)55-32-42-30-40(28-36(2)48(42)57-49(54,55)56-47(35)41)44-18-8-6-14-38(44)16-12-22-53-26-24-51(4)34-53;/h5-8,13-14,17-18,23-34,45-46H,9-12,15-16,19-22H2,1-4H3;1H4/q+4;
InChIKeyBUZWXCLMNNYQBM-UHFFFAOYSA-N
XLogP8.08
TPSA42.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.05
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.Cc1cc(-c2ccccc2CCCn2cc[n+](C)c2)cc2c1OC13Oc4c(C)cc(-c5ccccc5CCCn5cc[n+](C)c5)cc4C=[N+]1C1CCCCC1[N+]3=C2.
What is the InChIKey of 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?
The InChIKey is BUZWXCLMNNYQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N6O2.CH4/c1-35-27-39(43-17-7-5-13-37(43)15-11-21-52-25-23-50(3)33-52)29-41-31-54-45-19-9-10-20-46(45)55-32-42-30-40(28-36(2)48(42)57-49(54,55)56-47(35)41)44-18-8-6-14-38(44)16-12-22-53-26-24-51(4)34-53;/h5-8,13-14,17-18,23-34,45-46H,9-12,15-16,19-22H2,1-4H3;1H4/q+4;.
What are the key properties of 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?
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 has a molecular weight of 775.05 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158271768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).