17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol

C34H42N3O4+ — CID 155558906

IUPAC17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol
SMILESCCCCCCCCCCCc1nccn1Cc1cc(OC)c(O)c2c[n+]3c(cc12)-c1cc2c(cc1CC3)OCO2
InChIInChI=1S/C34H41N3O4/c1-3-4-5-6-7-8-9-10-11-12-33-35-14-16-37(33)21-25-18-32(39-2)34(38)28-22-36-15-13-24-17-30-31(41-23-40-30)20-27(24)29(36)19-26(25)28/h14,16-20,22H,3-13,15,21,23H2,1-2H3/p+1
InChIKeyAAGNSBCYVIBOLZ-UHFFFAOYSA-O
MW556.73 g/mol
LogP7.11
Rot. Bonds13

About 17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol

17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol (PubChem CID 155558906) has the molecular formula C34H42N3O4+ and a molecular weight of 556.73 g/mol. Its IUPAC name is 17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol.

Molecular Properties

Compound Name17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol
PubChem CID155558906
Molecular FormulaC34H42N3O4+
Molecular Weight556.73 g/mol
Exact Mass556.32
IUPAC Name17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol
SMILESCCCCCCCCCCCc1nccn1Cc1cc(OC)c(O)c2c[n+]3c(cc12)-c1cc2c(cc1CC3)OCO2
InChIInChI=1S/C34H41N3O4/c1-3-4-5-6-7-8-9-10-11-12-33-35-14-16-37(33)21-25-18-32(39-2)34(38)28-22-36-15-13-24-17-30-31(41-23-40-30)20-27(24)29(36)19-26(25)28/h14,16-20,22H,3-13,15,21,23H2,1-2H3/p+1
InChIKeyAAGNSBCYVIBOLZ-UHFFFAOYSA-O
XLogP7.11
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 57.11
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol?
The IUPAC name of 17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol (CID 155558906) is 17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol.
What is the SMILES notation for 17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol?
The canonical SMILES for 17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol is CCCCCCCCCCCc1nccn1Cc1cc(OC)c(O)c2c[n+]3c(cc12)-c1cc2c(cc1CC3)OCO2.
What is the InChIKey of 17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol?
The InChIKey is AAGNSBCYVIBOLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H41N3O4/c1-3-4-5-6-7-8-9-10-11-12-33-35-14-16-37(33)21-25-18-32(39-2)34(38)28-22-36-15-13-24-17-30-31(41-23-40-30)20-27(24)29(36)19-26(25)28/h14,16-20,22H,3-13,15,21,23H2,1-2H3/p+1.
What are the key properties of 17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol?
17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol has a molecular weight of 556.73 g/mol, XLogP of 7.11, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-19-[(2-undecylimidazol-1-yl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol is sourced from PubChem (CID 155558906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).