16-[(1-heptylbenzimidazol-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

C34H36ClN3O4 — CID 134145254

IUPAC16-[(1-heptylbenzimidazol-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
SMILESCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-]
InChIInChI=1S/C34H36N3O4.ClH/c1-3-4-5-6-9-15-37-28-11-8-7-10-27(28)35-33(37)21-39-34-26-20-36-16-14-24-18-31-32(41-22-40-31)19-25(24)29(36)17-23(26)12-13-30(34)38-2;/h7-8,10-13,17-20H,3-6,9,14-16,21-22H2,1-2H3;1H/q+1;/p-1
InChIKeyFBGXGOPTFUZSAK-UHFFFAOYSA-M
MW586.13 g/mol
LogP3.99
Rot. Bonds10

About 16-[(1-heptylbenzimidazol-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-heptylbenzimidazol-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 134145254) has the molecular formula C34H36ClN3O4 and a molecular weight of 586.13 g/mol. Its IUPAC name is 16-[(1-heptylbenzimidazol-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-heptylbenzimidazol-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 CID134145254
Molecular FormulaC34H36ClN3O4
Molecular Weight586.13 g/mol
Exact Mass585.24
IUPAC Name16-[(1-heptylbenzimidazol-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
SMILESCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-]
InChIInChI=1S/C34H36N3O4.ClH/c1-3-4-5-6-9-15-37-28-11-8-7-10-27(28)35-33(37)21-39-34-26-20-36-16-14-24-18-31-32(41-22-40-31)19-25(24)29(36)17-23(26)12-13-30(34)38-2;/h7-8,10-13,17-20H,3-6,9,14-16,21-22H2,1-2H3;1H/q+1;/p-1
InChIKeyFBGXGOPTFUZSAK-UHFFFAOYSA-M
XLogP3.99
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.13
LogP ≤ 53.99
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-heptylbenzimidazol-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-heptylbenzimidazol-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 134145254) is 16-[(1-heptylbenzimidazol-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-heptylbenzimidazol-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-heptylbenzimidazol-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 CCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-].
What is the InChIKey of 16-[(1-heptylbenzimidazol-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 FBGXGOPTFUZSAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H36N3O4.ClH/c1-3-4-5-6-9-15-37-28-11-8-7-10-27(28)35-33(37)21-39-34-26-20-36-16-14-24-18-31-32(41-22-40-31)19-25(24)29(36)17-23(26)12-13-30(34)38-2;/h7-8,10-13,17-20H,3-6,9,14-16,21-22H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 16-[(1-heptylbenzimidazol-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-heptylbenzimidazol-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 586.13 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(1-heptylbenzimidazol-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 134145254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).