2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate

C25H26N3O7S+ — CID 123764018

IUPAC2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate
SMILESCN(C)CCN1C(=O)c2c3c(c4ccc(OCCOS(C)(=O)=O)cc4c2C1=O)[NH+]=C1C=CC=CC1O3
InChIInChI=1S/C25H25N3O7S/c1-27(2)10-11-28-24(29)20-17-14-15(33-12-13-34-36(3,31)32)8-9-16(17)22-23(21(20)25(28)30)35-19-7-5-4-6-18(19)26-22/h4-9,14,19H,10-13H2,1-3H3/p+1
InChIKeyKWRSYGVDBRXTTC-UHFFFAOYSA-O
MW512.56 g/mol
LogP0.39
Rot. Bonds8

About 2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate

2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate (PubChem CID 123764018) has the molecular formula C25H26N3O7S+ and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate
PubChem CID123764018
Molecular FormulaC25H26N3O7S+
Molecular Weight512.56 g/mol
Exact Mass512.15
IUPAC Name2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate
SMILESCN(C)CCN1C(=O)c2c3c(c4ccc(OCCOS(C)(=O)=O)cc4c2C1=O)[NH+]=C1C=CC=CC1O3
InChIInChI=1S/C25H25N3O7S/c1-27(2)10-11-28-24(29)20-17-14-15(33-12-13-34-36(3,31)32)8-9-16(17)22-23(21(20)25(28)30)35-19-7-5-4-6-18(19)26-22/h4-9,14,19H,10-13H2,1-3H3/p+1
InChIKeyKWRSYGVDBRXTTC-UHFFFAOYSA-O
XLogP0.39
TPSA116.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate 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 2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate?
The IUPAC name of 2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate (CID 123764018) is 2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate?
The canonical SMILES for 2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate is CN(C)CCN1C(=O)c2c3c(c4ccc(OCCOS(C)(=O)=O)cc4c2C1=O)[NH+]=C1C=CC=CC1O3.
What is the InChIKey of 2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate?
The InChIKey is KWRSYGVDBRXTTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N3O7S/c1-27(2)10-11-28-24(29)20-17-14-15(33-12-13-34-36(3,31)32)8-9-16(17)22-23(21(20)25(28)30)35-19-7-5-4-6-18(19)26-22/h4-9,14,19H,10-13H2,1-3H3/p+1.
What are the key properties of 2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate?
2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate has a molecular weight of 512.56 g/mol, XLogP of 0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate is sourced from PubChem (CID 123764018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).