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

C49H54N6O2+4 — CID 158271769

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
SMILESCc1cc(-c2ccccc2CCCn2cc[n+](C)c2)cc2c1OC13Oc4c(C)cc(-c5ccccc5CCCn5cc[n+](C)c5)cc4C=[N+]1C1CCCCC1[N+]3=C2
InChIInChI=1S/C49H54N6O2/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/q+4
InChIKeyPVPCSMHPKWSXCK-UHFFFAOYSA-N
MW759.01 g/mol
LogP7.44
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

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 (PubChem CID 158271769) has the molecular formula C49H54N6O2+4 and a molecular weight of 759.01 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.

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
PubChem CID158271769
Molecular FormulaC49H54N6O2+4
Molecular Weight759.01 g/mol
Exact Mass758.43
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
SMILESCc1cc(-c2ccccc2CCCn2cc[n+](C)c2)cc2c1OC13Oc4c(C)cc(-c5ccccc5CCCn5cc[n+](C)c5)cc4C=[N+]1C1CCCCC1[N+]3=C2
InChIInChI=1S/C49H54N6O2/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/q+4
InChIKeyPVPCSMHPKWSXCK-UHFFFAOYSA-N
XLogP7.44
TPSA42.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.01
LogP ≤ 57.44
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 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?
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 (CID 158271769) 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.
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?
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 is 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?
The InChIKey is PVPCSMHPKWSXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N6O2/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/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?
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 has a molecular weight of 759.01 g/mol, XLogP of 7.44, 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 is sourced from PubChem (CID 158271769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).