17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride

C27H24ClN3O5 — CID 56933490

IUPAC17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride
SMILESCOc1ccc2cc3[n+](cc2c1NCCc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C27H23N3O5.ClH/c1-33-24-7-4-18-12-23-21-14-26-25(34-16-35-26)13-19(21)9-11-29(23)15-22(18)27(24)28-10-8-17-2-5-20(6-3-17)30(31)32;/h2-7,12-15H,8-11,16H2,1H3;1H
InChIKeyCSGUZSNVEAQEIH-UHFFFAOYSA-N
MW505.96 g/mol
LogP1.65
Rot. Bonds6

About 17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride

17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride (PubChem CID 56933490) has the molecular formula C27H24ClN3O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is 17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride.

Molecular Properties

Compound Name17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride
PubChem CID56933490
Molecular FormulaC27H24ClN3O5
Molecular Weight505.96 g/mol
Exact Mass505.14
IUPAC Name17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride
SMILESCOc1ccc2cc3[n+](cc2c1NCCc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C27H23N3O5.ClH/c1-33-24-7-4-18-12-23-21-14-26-25(34-16-35-26)13-19(21)9-11-29(23)15-22(18)27(24)28-10-8-17-2-5-20(6-3-17)30(31)32;/h2-7,12-15H,8-11,16H2,1H3;1H
InChIKeyCSGUZSNVEAQEIH-UHFFFAOYSA-N
XLogP1.65
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride?
The IUPAC name of 17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride (CID 56933490) is 17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride.
What is the SMILES notation for 17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride?
The canonical SMILES for 17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride is COc1ccc2cc3[n+](cc2c1NCCc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Cl-].
What is the InChIKey of 17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride?
The InChIKey is CSGUZSNVEAQEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5.ClH/c1-33-24-7-4-18-12-23-21-14-26-25(34-16-35-26)13-19(21)9-11-29(23)15-22(18)27(24)28-10-8-17-2-5-20(6-3-17)30(31)32;/h2-7,12-15H,8-11,16H2,1H3;1H.
What are the key properties of 17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride?
17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride has a molecular weight of 505.96 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-N-[2-(4-nitrophenyl)ethyl]-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-octaen-16-amine chloride is sourced from PubChem (CID 56933490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).