6,21-bis(4-imidazol-1-ylbutyl)-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

C37H38N6O2+2 — CID 161101320

IUPAC6,21-bis(4-imidazol-1-ylbutyl)-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(CCCCn2ccnc2)cc2c1OC13Oc4c(C)cc(CCCCn5ccnc5)cc4C=[N+]1c1ccccc1[N+]3=C2
InChIInChI=1S/C37H38N6O2/c1-27-19-29(9-5-7-15-40-17-13-38-25-40)21-31-23-42-33-11-3-4-12-34(33)43-24-32-22-30(10-6-8-16-41-18-14-39-26-41)20-28(2)36(32)45-37(42,43)44-35(27)31/h3-4,11-14,17-26H,5-10,15-16H2,1-2H3/q+2
InChIKeySSGWLKSDOJOMAY-UHFFFAOYSA-N
MW598.75 g/mol
LogP6.68
Rot. Bonds10

About 6,21-bis(4-imidazol-1-ylbutyl)-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(4-imidazol-1-ylbutyl)-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 161101320) has the molecular formula C37H38N6O2+2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 6,21-bis(4-imidazol-1-ylbutyl)-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(4-imidazol-1-ylbutyl)-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 CID161101320
Molecular FormulaC37H38N6O2+2
Molecular Weight598.75 g/mol
Exact Mass598.30
IUPAC Name6,21-bis(4-imidazol-1-ylbutyl)-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(CCCCn2ccnc2)cc2c1OC13Oc4c(C)cc(CCCCn5ccnc5)cc4C=[N+]1c1ccccc1[N+]3=C2
InChIInChI=1S/C37H38N6O2/c1-27-19-29(9-5-7-15-40-17-13-38-25-40)21-31-23-42-33-11-3-4-12-34(33)43-24-32-22-30(10-6-8-16-41-18-14-39-26-41)20-28(2)36(32)45-37(42,43)44-35(27)31/h3-4,11-14,17-26H,5-10,15-16H2,1-2H3/q+2
InChIKeySSGWLKSDOJOMAY-UHFFFAOYSA-N
XLogP6.68
TPSA60.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,21-bis(4-imidazol-1-ylbutyl)-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(4-imidazol-1-ylbutyl)-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(4-imidazol-1-ylbutyl)-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 161101320) is 6,21-bis(4-imidazol-1-ylbutyl)-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(4-imidazol-1-ylbutyl)-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(4-imidazol-1-ylbutyl)-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(CCCCn2ccnc2)cc2c1OC13Oc4c(C)cc(CCCCn5ccnc5)cc4C=[N+]1c1ccccc1[N+]3=C2.
What is the InChIKey of 6,21-bis(4-imidazol-1-ylbutyl)-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 SSGWLKSDOJOMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O2/c1-27-19-29(9-5-7-15-40-17-13-38-25-40)21-31-23-42-33-11-3-4-12-34(33)43-24-32-22-30(10-6-8-16-41-18-14-39-26-41)20-28(2)36(32)45-37(42,43)44-35(27)31/h3-4,11-14,17-26H,5-10,15-16H2,1-2H3/q+2.
What are the key properties of 6,21-bis(4-imidazol-1-ylbutyl)-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(4-imidazol-1-ylbutyl)-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 598.75 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,21-bis(4-imidazol-1-ylbutyl)-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 161101320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).