16-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide

C28H31BrN4O4 — CID 54586277

IUPAC16-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide
SMILESCCCCc1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIInChI=1S/C28H31N4O4.BrH/c1-3-4-6-21-16-32(30-29-21)10-5-12-34-28-23-17-31-11-9-20-14-26-27(36-18-35-26)15-22(20)24(31)13-19(23)7-8-25(28)33-2;/h7-8,13-17H,3-6,9-12,18H2,1-2H3;1H/q+1;/p-1
InChIKeyZCSSAOCEDVMKIE-UHFFFAOYSA-M
MW567.48 g/mol
LogP1.49
Rot. Bonds9

About 16-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide

16-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide (PubChem CID 54586277) has the molecular formula C28H31BrN4O4 and a molecular weight of 567.48 g/mol. Its IUPAC name is 16-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide.

Molecular Properties

Compound Name16-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide
PubChem CID54586277
Molecular FormulaC28H31BrN4O4
Molecular Weight567.48 g/mol
Exact Mass566.15
IUPAC Name16-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide
SMILESCCCCc1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIInChI=1S/C28H31N4O4.BrH/c1-3-4-6-21-16-32(30-29-21)10-5-12-34-28-23-17-31-11-9-20-14-26-27(36-18-35-26)15-22(20)24(31)13-19(23)7-8-25(28)33-2;/h7-8,13-17H,3-6,9-12,18H2,1-2H3;1H/q+1;/p-1
InChIKeyZCSSAOCEDVMKIE-UHFFFAOYSA-M
XLogP1.49
TPSA71.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.48
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide?
The IUPAC name of 16-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide (CID 54586277) is 16-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide.
What is the SMILES notation for 16-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide?
The canonical SMILES for 16-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide is CCCCc1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-].
What is the InChIKey of 16-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide?
The InChIKey is ZCSSAOCEDVMKIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31N4O4.BrH/c1-3-4-6-21-16-32(30-29-21)10-5-12-34-28-23-17-31-11-9-20-14-26-27(36-18-35-26)15-22(20)24(31)13-19(23)7-8-25(28)33-2;/h7-8,13-17H,3-6,9-12,18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 16-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide?
16-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide has a molecular weight of 567.48 g/mol, XLogP of 1.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(4-butyltriazol-1-yl)propoxy]-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 bromide is sourced from PubChem (CID 54586277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).