16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride

C39H46ClN3O4 — CID 134149295

IUPAC16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride
SMILESCCCCCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-]
InChIInChI=1S/C39H46N3O4.ClH/c1-3-4-5-6-7-8-9-10-11-14-20-42-33-16-13-12-15-32(33)40-38(42)26-44-39-31-25-41-21-19-29-23-36-37(46-27-45-36)24-30(29)34(41)22-28(31)17-18-35(39)43-2;/h12-13,15-18,22-25H,3-11,14,19-21,26-27H2,1-2H3;1H/q+1;/p-1
InChIKeyYRLCXVBRFINTBW-UHFFFAOYSA-M
MW656.27 g/mol
LogP5.94
Rot. Bonds15

About 16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride

16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride (PubChem CID 134149295) has the molecular formula C39H46ClN3O4 and a molecular weight of 656.27 g/mol. Its IUPAC name is 16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride.

Molecular Properties

Compound Name16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride
PubChem CID134149295
Molecular FormulaC39H46ClN3O4
Molecular Weight656.27 g/mol
Exact Mass655.32
IUPAC Name16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride
SMILESCCCCCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-]
InChIInChI=1S/C39H46N3O4.ClH/c1-3-4-5-6-7-8-9-10-11-14-20-42-33-16-13-12-15-32(33)40-38(42)26-44-39-31-25-41-21-19-29-23-36-37(46-27-45-36)24-30(29)34(41)22-28(31)17-18-35(39)43-2;/h12-13,15-18,22-25H,3-11,14,19-21,26-27H2,1-2H3;1H/q+1;/p-1
InChIKeyYRLCXVBRFINTBW-UHFFFAOYSA-M
XLogP5.94
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.27
LogP ≤ 55.94
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 16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride?
The IUPAC name of 16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride (CID 134149295) is 16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride.
What is the SMILES notation for 16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride?
The canonical SMILES for 16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride is CCCCCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-].
What is the InChIKey of 16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride?
The InChIKey is YRLCXVBRFINTBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H46N3O4.ClH/c1-3-4-5-6-7-8-9-10-11-14-20-42-33-16-13-12-15-32(33)40-38(42)26-44-39-31-25-41-21-19-29-23-36-37(46-27-45-36)24-30(29)34(41)22-28(31)17-18-35(39)43-2;/h12-13,15-18,22-25H,3-11,14,19-21,26-27H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride?
16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride has a molecular weight of 656.27 g/mol, XLogP of 5.94, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(1-dodecylbenzimidazol-2-yl)methoxy]-17-methoxy-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-octaene chloride is sourced from PubChem (CID 134149295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).