6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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

C47H42N6O2+2 — CID 160775480

IUPAC6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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
SMILESCc1cc(-c2ccccc2CCCn2ccnc2)cc2c1OC13Oc4c(C)cc(-c5ccccc5CCCn5ccnc5)cc4C=[N+]1c1ccccc1[N+]3=C2
InChIInChI=1S/C47H42N6O2/c1-33-25-37(41-15-5-3-11-35(41)13-9-21-50-23-19-48-31-50)27-39-29-52-43-17-7-8-18-44(43)53-30-40-28-38(26-34(2)46(40)55-47(52,53)54-45(33)39)42-16-6-4-12-36(42)14-10-22-51-24-20-49-32-51/h3-8,11-12,15-20,23-32H,9-10,13-14,21-22H2,1-2H3/q+2
InChIKeyXWLNTFHIUQRDMQ-UHFFFAOYSA-N
MW722.89 g/mol
LogP9.23
Rot. Bonds10

About 6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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

6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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 160775480) has the molecular formula C47H42N6O2+2 and a molecular weight of 722.89 g/mol. Its IUPAC name is 6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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 Name6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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 CID160775480
Molecular FormulaC47H42N6O2+2
Molecular Weight722.89 g/mol
Exact Mass722.34
IUPAC Name6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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
SMILESCc1cc(-c2ccccc2CCCn2ccnc2)cc2c1OC13Oc4c(C)cc(-c5ccccc5CCCn5ccnc5)cc4C=[N+]1c1ccccc1[N+]3=C2
InChIInChI=1S/C47H42N6O2/c1-33-25-37(41-15-5-3-11-35(41)13-9-21-50-23-19-48-31-50)27-39-29-52-43-17-7-8-18-44(43)53-30-40-28-38(26-34(2)46(40)55-47(52,53)54-45(33)39)42-16-6-4-12-36(42)14-10-22-51-24-20-49-32-51/h3-8,11-12,15-20,23-32H,9-10,13-14,21-22H2,1-2H3/q+2
InChIKeyXWLNTFHIUQRDMQ-UHFFFAOYSA-N
XLogP9.23
TPSA60.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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 6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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 6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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 160775480) is 6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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 6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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 6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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 Cc1cc(-c2ccccc2CCCn2ccnc2)cc2c1OC13Oc4c(C)cc(-c5ccccc5CCCn5ccnc5)cc4C=[N+]1c1ccccc1[N+]3=C2.
What is the InChIKey of 6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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 XWLNTFHIUQRDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N6O2/c1-33-25-37(41-15-5-3-11-35(41)13-9-21-50-23-19-48-31-50)27-39-29-52-43-17-7-8-18-44(43)53-30-40-28-38(26-34(2)46(40)55-47(52,53)54-45(33)39)42-16-6-4-12-36(42)14-10-22-51-24-20-49-32-51/h3-8,11-12,15-20,23-32H,9-10,13-14,21-22H2,1-2H3/q+2.
What are the key properties of 6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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?
6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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 722.89 g/mol, XLogP of 9.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,21-bis[2-(3-imidazol-1-ylpropyl)phenyl]-4,23-dimethyl-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 160775480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).