17-methoxy-16-[(1-octylbenzimidazol-2-yl)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

C35H38ClN3O4 — CID 134137492

IUPAC17-methoxy-16-[(1-octylbenzimidazol-2-yl)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
SMILESCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-]
InChIInChI=1S/C35H38N3O4.ClH/c1-3-4-5-6-7-10-16-38-29-12-9-8-11-28(29)36-34(38)22-40-35-27-21-37-17-15-25-19-32-33(42-23-41-32)20-26(25)30(37)18-24(27)13-14-31(35)39-2;/h8-9,11-14,18-21H,3-7,10,15-17,22-23H2,1-2H3;1H/q+1;/p-1
InChIKeyCBZQXMUYKAQMLM-UHFFFAOYSA-M
MW600.16 g/mol
LogP4.38
Rot. Bonds11

About 17-methoxy-16-[(1-octylbenzimidazol-2-yl)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

17-methoxy-16-[(1-octylbenzimidazol-2-yl)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 134137492) has the molecular formula C35H38ClN3O4 and a molecular weight of 600.16 g/mol. Its IUPAC name is 17-methoxy-16-[(1-octylbenzimidazol-2-yl)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 Name17-methoxy-16-[(1-octylbenzimidazol-2-yl)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 CID134137492
Molecular FormulaC35H38ClN3O4
Molecular Weight600.16 g/mol
Exact Mass599.26
IUPAC Name17-methoxy-16-[(1-octylbenzimidazol-2-yl)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
SMILESCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-]
InChIInChI=1S/C35H38N3O4.ClH/c1-3-4-5-6-7-10-16-38-29-12-9-8-11-28(29)36-34(38)22-40-35-27-21-37-17-15-25-19-32-33(42-23-41-32)20-26(25)30(37)18-24(27)13-14-31(35)39-2;/h8-9,11-14,18-21H,3-7,10,15-17,22-23H2,1-2H3;1H/q+1;/p-1
InChIKeyCBZQXMUYKAQMLM-UHFFFAOYSA-M
XLogP4.38
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.16
LogP ≤ 54.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-16-[(1-octylbenzimidazol-2-yl)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 17-methoxy-16-[(1-octylbenzimidazol-2-yl)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 134137492) is 17-methoxy-16-[(1-octylbenzimidazol-2-yl)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 17-methoxy-16-[(1-octylbenzimidazol-2-yl)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 17-methoxy-16-[(1-octylbenzimidazol-2-yl)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 CCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-].
What is the InChIKey of 17-methoxy-16-[(1-octylbenzimidazol-2-yl)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 CBZQXMUYKAQMLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H38N3O4.ClH/c1-3-4-5-6-7-10-16-38-29-12-9-8-11-28(29)36-34(38)22-40-35-27-21-37-17-15-25-19-32-33(42-23-41-32)20-26(25)30(37)18-24(27)13-14-31(35)39-2;/h8-9,11-14,18-21H,3-7,10,15-17,22-23H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 17-methoxy-16-[(1-octylbenzimidazol-2-yl)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?
17-methoxy-16-[(1-octylbenzimidazol-2-yl)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 600.16 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-[(1-octylbenzimidazol-2-yl)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 134137492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).