16-[(1-decylbenzimidazol-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

C37H42ClN3O4 — CID 134150013

IUPAC16-[(1-decylbenzimidazol-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
SMILESCCCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-]
InChIInChI=1S/C37H42N3O4.ClH/c1-3-4-5-6-7-8-9-12-18-40-31-14-11-10-13-30(31)38-36(40)24-42-37-29-23-39-19-17-27-21-34-35(44-25-43-34)22-28(27)32(39)20-26(29)15-16-33(37)41-2;/h10-11,13-16,20-23H,3-9,12,17-19,24-25H2,1-2H3;1H/q+1;/p-1
InChIKeyYTKZODQRSZZZKT-UHFFFAOYSA-M
MW628.21 g/mol
LogP5.16
Rot. Bonds13

About 16-[(1-decylbenzimidazol-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-decylbenzimidazol-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 134150013) has the molecular formula C37H42ClN3O4 and a molecular weight of 628.21 g/mol. Its IUPAC name is 16-[(1-decylbenzimidazol-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-decylbenzimidazol-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 CID134150013
Molecular FormulaC37H42ClN3O4
Molecular Weight628.21 g/mol
Exact Mass627.29
IUPAC Name16-[(1-decylbenzimidazol-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
SMILESCCCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-]
InChIInChI=1S/C37H42N3O4.ClH/c1-3-4-5-6-7-8-9-12-18-40-31-14-11-10-13-30(31)38-36(40)24-42-37-29-23-39-19-17-27-21-34-35(44-25-43-34)22-28(27)32(39)20-26(29)15-16-33(37)41-2;/h10-11,13-16,20-23H,3-9,12,17-19,24-25H2,1-2H3;1H/q+1;/p-1
InChIKeyYTKZODQRSZZZKT-UHFFFAOYSA-M
XLogP5.16
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.21
LogP ≤ 55.16
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 16-[(1-decylbenzimidazol-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-decylbenzimidazol-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 134150013) is 16-[(1-decylbenzimidazol-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-decylbenzimidazol-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-decylbenzimidazol-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 CCCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-].
What is the InChIKey of 16-[(1-decylbenzimidazol-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 YTKZODQRSZZZKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H42N3O4.ClH/c1-3-4-5-6-7-8-9-12-18-40-31-14-11-10-13-30(31)38-36(40)24-42-37-29-23-39-19-17-27-21-34-35(44-25-43-34)22-28(27)32(39)20-26(29)15-16-33(37)41-2;/h10-11,13-16,20-23H,3-9,12,17-19,24-25H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 16-[(1-decylbenzimidazol-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-decylbenzimidazol-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 628.21 g/mol, XLogP of 5.16, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(1-decylbenzimidazol-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 134150013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).