2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate

C39H38Cl4N2O4 — CID 20802498

IUPAC2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-])=c1cc2c(cc1O3)=[N+](CCCC(C)=O)C(C)(C)C=C2C
InChIInChI=1S/C39H38Cl4N2O4/c1-9-44-26-15-28-24(13-22(26)19(2)17-38(44,5)6)30(31-32(37(47)48)34(41)36(43)35(42)33(31)40)25-14-23-20(3)18-39(7,8)45(12-10-11-21(4)46)27(23)16-29(25)49-28/h13-18H,9-12H2,1-8H3
InChIKeyBQUZLKGHAJAQAN-UHFFFAOYSA-N
MW740.55 g/mol
LogP8.09
Rot. Bonds7

About 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate

2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate (PubChem CID 20802498) has the molecular formula C39H38Cl4N2O4 and a molecular weight of 740.55 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
PubChem CID20802498
Molecular FormulaC39H38Cl4N2O4
Molecular Weight740.55 g/mol
Exact Mass738.16
IUPAC Name2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-])=c1cc2c(cc1O3)=[N+](CCCC(C)=O)C(C)(C)C=C2C
InChIInChI=1S/C39H38Cl4N2O4/c1-9-44-26-15-28-24(13-22(26)19(2)17-38(44,5)6)30(31-32(37(47)48)34(41)36(43)35(42)33(31)40)25-14-23-20(3)18-39(7,8)45(12-10-11-21(4)46)27(23)16-29(25)49-28/h13-18H,9-12H2,1-8H3
InChIKeyBQUZLKGHAJAQAN-UHFFFAOYSA-N
XLogP8.09
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.55
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
The IUPAC name of 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate (CID 20802498) is 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate is CCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-])=c1cc2c(cc1O3)=[N+](CCCC(C)=O)C(C)(C)C=C2C.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
The InChIKey is BQUZLKGHAJAQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38Cl4N2O4/c1-9-44-26-15-28-24(13-22(26)19(2)17-38(44,5)6)30(31-32(37(47)48)34(41)36(43)35(42)33(31)40)25-14-23-20(3)18-39(7,8)45(12-10-11-21(4)46)27(23)16-29(25)49-28/h13-18H,9-12H2,1-8H3.
What are the key properties of 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate has a molecular weight of 740.55 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,9,17,19,19-hexamethyl-6-(4-oxopentyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate is sourced from PubChem (CID 20802498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).