[13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium

C34H30Cl4N3O4+ — CID 20726681

IUPAC[13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium
SMILESCCN1c2cc3oc4c(c(-c5c(Cl)c(Cl)c(Cl)c(Cl)c5C(=O)O)c3cc2C(C)=CC1(C)C)c(=O)n(C)c1cc(=[N+](C)C)ccc41
InChIInChI=1S/C34H29Cl4N3O4/c1-8-41-21-13-22-19(12-18(21)15(2)14-34(41,3)4)23(24-25(33(43)44)28(36)30(38)29(37)27(24)35)26-31(45-22)17-10-9-16(39(5)6)11-20(17)40(7)32(26)42/h9-14H,8H2,1-7H3/p+1
InChIKeyNRGXEENMSHVYLR-UHFFFAOYSA-O
MW686.44 g/mol
LogP8.47
Rot. Bonds3

About [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium

[13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium (PubChem CID 20726681) has the molecular formula C34H30Cl4N3O4+ and a molecular weight of 686.44 g/mol. Its IUPAC name is [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium
PubChem CID20726681
Molecular FormulaC34H30Cl4N3O4+
Molecular Weight686.44 g/mol
Exact Mass684.10
IUPAC Name[13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium
SMILESCCN1c2cc3oc4c(c(-c5c(Cl)c(Cl)c(Cl)c(Cl)c5C(=O)O)c3cc2C(C)=CC1(C)C)c(=O)n(C)c1cc(=[N+](C)C)ccc41
InChIInChI=1S/C34H29Cl4N3O4/c1-8-41-21-13-22-19(12-18(21)15(2)14-34(41,3)4)23(24-25(33(43)44)28(36)30(38)29(37)27(24)35)26-31(45-22)17-10-9-16(39(5)6)11-20(17)40(7)32(26)42/h9-14H,8H2,1-7H3/p+1
InChIKeyNRGXEENMSHVYLR-UHFFFAOYSA-O
XLogP8.47
TPSA78.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.44
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium?
The IUPAC name of [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium (CID 20726681) is [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium.
What is the SMILES notation for [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium?
The canonical SMILES for [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium is CCN1c2cc3oc4c(c(-c5c(Cl)c(Cl)c(Cl)c(Cl)c5C(=O)O)c3cc2C(C)=CC1(C)C)c(=O)n(C)c1cc(=[N+](C)C)ccc41.
What is the InChIKey of [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium?
The InChIKey is NRGXEENMSHVYLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H29Cl4N3O4/c1-8-41-21-13-22-19(12-18(21)15(2)14-34(41,3)4)23(24-25(33(43)44)28(36)30(38)29(37)27(24)35)26-31(45-22)17-10-9-16(39(5)6)11-20(17)40(7)32(26)42/h9-14H,8H2,1-7H3/p+1.
What are the key properties of [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium?
[13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium has a molecular weight of 686.44 g/mol, XLogP of 8.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium is sourced from PubChem (CID 20726681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).