19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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

C31H31Cl2N3O4 — CID 155538973

IUPAC19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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(c3cccc(Cl)c3)CC2)c2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C31H31ClN3O4.ClH/c1-36-30-13-21(17-33-8-10-34(11-9-33)23-5-3-4-22(32)14-23)24-15-27-25-16-29-28(38-19-39-29)12-20(25)6-7-35(27)18-26(24)31(30)37-2;/h3-5,12-16,18H,6-11,17,19H2,1-2H3;1H/q+1;/p-1
InChIKeyHXMHCOGPJFACQO-UHFFFAOYSA-M
MW580.51 g/mol
LogP2.08
Rot. Bonds5

About 19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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

19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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 155538973) has the molecular formula C31H31Cl2N3O4 and a molecular weight of 580.51 g/mol. Its IUPAC name is 19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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 Name19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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 CID155538973
Molecular FormulaC31H31Cl2N3O4
Molecular Weight580.51 g/mol
Exact Mass579.17
IUPAC Name19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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(c3cccc(Cl)c3)CC2)c2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C31H31ClN3O4.ClH/c1-36-30-13-21(17-33-8-10-34(11-9-33)23-5-3-4-22(32)14-23)24-15-27-25-16-29-28(38-19-39-29)12-20(25)6-7-35(27)18-26(24)31(30)37-2;/h3-5,12-16,18H,6-11,17,19H2,1-2H3;1H/q+1;/p-1
InChIKeyHXMHCOGPJFACQO-UHFFFAOYSA-M
XLogP2.08
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.51
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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 19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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 19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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 155538973) is 19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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 19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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 19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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(c3cccc(Cl)c3)CC2)c2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-].
What is the InChIKey of 19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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 HXMHCOGPJFACQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H31ClN3O4.ClH/c1-36-30-13-21(17-33-8-10-34(11-9-33)23-5-3-4-22(32)14-23)24-15-27-25-16-29-28(38-19-39-29)12-20(25)6-7-35(27)18-26(24)31(30)37-2;/h3-5,12-16,18H,6-11,17,19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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?
19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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 580.51 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-16,17-dimethoxy-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 155538973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).