16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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

C32H34ClN3O4 — CID 155540817

IUPAC16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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
SMILESCOc1cc(CN2CCN(c3ccc(C)cc3)CC2)c2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C32H34N3O4.ClH/c1-21-4-6-24(7-5-21)34-12-10-33(11-13-34)18-23-15-31(36-2)32(37-3)27-19-35-9-8-22-14-29-30(39-20-38-29)17-26(22)28(35)16-25(23)27;/h4-7,14-17,19H,8-13,18,20H2,1-3H3;1H/q+1;/p-1
InChIKeyJLHZENMRILSNFA-UHFFFAOYSA-M
MW560.09 g/mol
LogP1.73
Rot. Bonds5

About 16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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

16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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 155540817) has the molecular formula C32H34ClN3O4 and a molecular weight of 560.09 g/mol. Its IUPAC name is 16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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 Name16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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 CID155540817
Molecular FormulaC32H34ClN3O4
Molecular Weight560.09 g/mol
Exact Mass559.22
IUPAC Name16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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
SMILESCOc1cc(CN2CCN(c3ccc(C)cc3)CC2)c2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C32H34N3O4.ClH/c1-21-4-6-24(7-5-21)34-12-10-33(11-13-34)18-23-15-31(36-2)32(37-3)27-19-35-9-8-22-14-29-30(39-20-38-29)17-26(22)28(35)16-25(23)27;/h4-7,14-17,19H,8-13,18,20H2,1-3H3;1H/q+1;/p-1
InChIKeyJLHZENMRILSNFA-UHFFFAOYSA-M
XLogP1.73
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.09
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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 16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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 155540817) is 16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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 16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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 16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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 COc1cc(CN2CCN(c3ccc(C)cc3)CC2)c2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-].
What is the InChIKey of 16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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 JLHZENMRILSNFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H34N3O4.ClH/c1-21-4-6-24(7-5-21)34-12-10-33(11-13-34)18-23-15-31(36-2)32(37-3)27-19-35-9-8-22-14-29-30(39-20-38-29)17-26(22)28(35)16-25(23)27;/h4-7,14-17,19H,8-13,18,20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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?
16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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 560.09 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-19-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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 155540817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).