2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate

C32H30Cl4N2O3 — CID 71586309

IUPAC2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate
SMILESCCN1CCCCc2cc3c(cc21)Oc1cc2c(cc1=C3c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-])CCCC[N+]=2CC
InChIInChI=1S/C32H30Cl4N2O3/c1-3-37-11-7-5-9-17-13-19-23(15-21(17)37)41-24-16-22-18(10-6-8-12-38(22)4-2)14-20(24)25(19)26-27(32(39)40)29(34)31(36)30(35)28(26)33/h13-16H,3-12H2,1-2H3
InChIKeyHMIBOLKYEDGIQV-UHFFFAOYSA-N
MW632.42 g/mol
LogP6.03
Rot. Bonds4

About 2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate

2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate (PubChem CID 71586309) has the molecular formula C32H30Cl4N2O3 and a molecular weight of 632.42 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate
PubChem CID71586309
Molecular FormulaC32H30Cl4N2O3
Molecular Weight632.42 g/mol
Exact Mass630.10
IUPAC Name2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate
SMILESCCN1CCCCc2cc3c(cc21)Oc1cc2c(cc1=C3c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-])CCCC[N+]=2CC
InChIInChI=1S/C32H30Cl4N2O3/c1-3-37-11-7-5-9-17-13-19-23(15-21(17)37)41-24-16-22-18(10-6-8-12-38(22)4-2)14-20(24)25(19)26-27(32(39)40)29(34)31(36)30(35)28(26)33/h13-16H,3-12H2,1-2H3
InChIKeyHMIBOLKYEDGIQV-UHFFFAOYSA-N
XLogP6.03
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.42
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate?
The IUPAC name of 2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate (CID 71586309) is 2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate?
The canonical SMILES for 2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate is CCN1CCCCc2cc3c(cc21)Oc1cc2c(cc1=C3c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-])CCCC[N+]=2CC.
What is the InChIKey of 2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate?
The InChIKey is HMIBOLKYEDGIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl4N2O3/c1-3-37-11-7-5-9-17-13-19-23(15-21(17)37)41-24-16-22-18(10-6-8-12-38(22)4-2)14-20(24)25(19)26-27(32(39)40)29(34)31(36)30(35)28(26)33/h13-16H,3-12H2,1-2H3.
What are the key properties of 2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate?
2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate has a molecular weight of 632.42 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate is sourced from PubChem (CID 71586309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).