2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid

C34H30Cl4N3O4+ — CID 20726689

IUPAC2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid
SMILESCCN1CCCc2cc3c(-c4c(Cl)c(Cl)c(Cl)c(Cl)c4C(=O)O)c4c(=O)[n+](C)c5cc6c(cc5c-4oc3cc21)CCCN6CC
InChIInChI=1S/C34H29Cl4N3O4/c1-4-40-10-6-8-16-12-18-22(14-20(16)40)39(3)33(42)27-24(25-26(34(43)44)29(36)31(38)30(37)28(25)35)19-13-17-9-7-11-41(5-2)21(17)15-23(19)45-32(18)27/h12-15H,4-11H2,1-3H3/p+1
InChIKeyZQBKCHPZBZYYEY-UHFFFAOYSA-O
MW686.44 g/mol
LogP8.40
Rot. Bonds4

About 2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid

2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid (PubChem CID 20726689) has the molecular formula C34H30Cl4N3O4+ and a molecular weight of 686.44 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid
PubChem CID20726689
Molecular FormulaC34H30Cl4N3O4+
Molecular Weight686.44 g/mol
Exact Mass684.10
IUPAC Name2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid
SMILESCCN1CCCc2cc3c(-c4c(Cl)c(Cl)c(Cl)c(Cl)c4C(=O)O)c4c(=O)[n+](C)c5cc6c(cc5c-4oc3cc21)CCCN6CC
InChIInChI=1S/C34H29Cl4N3O4/c1-4-40-10-6-8-16-12-18-22(14-20(16)40)39(3)33(42)27-24(25-26(34(43)44)29(36)31(38)30(37)28(25)35)19-13-17-9-7-11-41(5-2)21(17)15-23(19)45-32(18)27/h12-15H,4-11H2,1-3H3/p+1
InChIKeyZQBKCHPZBZYYEY-UHFFFAOYSA-O
XLogP8.40
TPSA77.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.44
LogP ≤ 58.40
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 2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid (CID 20726689) is 2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid is CCN1CCCc2cc3c(-c4c(Cl)c(Cl)c(Cl)c(Cl)c4C(=O)O)c4c(=O)[n+](C)c5cc6c(cc5c-4oc3cc21)CCCN6CC.
What is the InChIKey of 2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid?
The InChIKey is ZQBKCHPZBZYYEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H29Cl4N3O4/c1-4-40-10-6-8-16-12-18-22(14-20(16)40)39(3)33(42)27-24(25-26(34(43)44)29(36)31(38)30(37)28(25)35)19-13-17-9-7-11-41(5-2)21(17)15-23(19)45-32(18)27/h12-15H,4-11H2,1-3H3/p+1.
What are the key properties of 2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid?
2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid has a molecular weight of 686.44 g/mol, XLogP of 8.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-(8,22-diethyl-12-methyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16(25),17,23-octaen-15-yl)benzoic acid is sourced from PubChem (CID 20726689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).