16-(4-butylpiperazin-1-yl)-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

C27H32N3O3+ — CID 176792416

IUPAC16-(4-butylpiperazin-1-yl)-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
SMILESCCCCN1CCN(c2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)CC1
InChIInChI=1S/C27H32N3O3/c1-3-4-8-28-10-12-29(13-11-28)27-22-17-30-9-7-20-15-25-26(33-18-32-25)16-21(20)23(30)14-19(22)5-6-24(27)31-2/h5-6,14-17H,3-4,7-13,18H2,1-2H3/q+1
InChIKeyCFUWRCHYXRVMIS-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.01
Rot. Bonds5

About 16-(4-butylpiperazin-1-yl)-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

16-(4-butylpiperazin-1-yl)-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 (PubChem CID 176792416) has the molecular formula C27H32N3O3+ and a molecular weight of 446.57 g/mol. Its IUPAC name is 16-(4-butylpiperazin-1-yl)-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.

Molecular Properties

Compound Name16-(4-butylpiperazin-1-yl)-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
PubChem CID176792416
Molecular FormulaC27H32N3O3+
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name16-(4-butylpiperazin-1-yl)-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
SMILESCCCCN1CCN(c2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)CC1
InChIInChI=1S/C27H32N3O3/c1-3-4-8-28-10-12-29(13-11-28)27-22-17-30-9-7-20-15-25-26(33-18-32-25)16-21(20)23(30)14-19(22)5-6-24(27)31-2/h5-6,14-17H,3-4,7-13,18H2,1-2H3/q+1
InChIKeyCFUWRCHYXRVMIS-UHFFFAOYSA-N
XLogP4.01
TPSA38.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-(4-butylpiperazin-1-yl)-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?
The IUPAC name of 16-(4-butylpiperazin-1-yl)-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 (CID 176792416) is 16-(4-butylpiperazin-1-yl)-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.
What is the SMILES notation for 16-(4-butylpiperazin-1-yl)-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?
The canonical SMILES for 16-(4-butylpiperazin-1-yl)-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 is CCCCN1CCN(c2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)CC1.
What is the InChIKey of 16-(4-butylpiperazin-1-yl)-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?
The InChIKey is CFUWRCHYXRVMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N3O3/c1-3-4-8-28-10-12-29(13-11-28)27-22-17-30-9-7-20-15-25-26(33-18-32-25)16-21(20)23(30)14-19(22)5-6-24(27)31-2/h5-6,14-17H,3-4,7-13,18H2,1-2H3/q+1.
What are the key properties of 16-(4-butylpiperazin-1-yl)-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?
16-(4-butylpiperazin-1-yl)-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 has a molecular weight of 446.57 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-butylpiperazin-1-yl)-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 is sourced from PubChem (CID 176792416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).