2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid

C32H32N3O4+ — CID 20726691

IUPAC2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid
SMILESCCNc1cc2oc3c4cc5c(cc4[n+](C)c(=O)c-3c(-c3ccccc3C(=O)O)c2cc1C)N(CC)CCC5
InChIInChI=1S/C32H31N3O4/c1-5-33-24-16-27-23(14-18(24)3)28(20-11-7-8-12-21(20)32(37)38)29-30(39-27)22-15-19-10-9-13-35(6-2)25(19)17-26(22)34(4)31(29)36/h7-8,11-12,14-17H,5-6,9-10,13H2,1-4H3,(H,37,38)/p+1
InChIKeyAWPKLHWHBXIFAQ-UHFFFAOYSA-O
MW522.63 g/mol
LogP5.75
Rot. Bonds5

About 2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid

2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid (PubChem CID 20726691) has the molecular formula C32H32N3O4+ and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid.

Molecular Properties

Compound Name2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid
PubChem CID20726691
Molecular FormulaC32H32N3O4+
Molecular Weight522.63 g/mol
Exact Mass522.24
IUPAC Name2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid
SMILESCCNc1cc2oc3c4cc5c(cc4[n+](C)c(=O)c-3c(-c3ccccc3C(=O)O)c2cc1C)N(CC)CCC5
InChIInChI=1S/C32H31N3O4/c1-5-33-24-16-27-23(14-18(24)3)28(20-11-7-8-12-21(20)32(37)38)29-30(39-27)22-15-19-10-9-13-35(6-2)25(19)17-26(22)34(4)31(29)36/h7-8,11-12,14-17H,5-6,9-10,13H2,1-4H3,(H,37,38)/p+1
InChIKeyAWPKLHWHBXIFAQ-UHFFFAOYSA-O
XLogP5.75
TPSA86.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid?
The IUPAC name of 2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid (CID 20726691) is 2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid.
What is the SMILES notation for 2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid?
The canonical SMILES for 2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid is CCNc1cc2oc3c4cc5c(cc4[n+](C)c(=O)c-3c(-c3ccccc3C(=O)O)c2cc1C)N(CC)CCC5.
What is the InChIKey of 2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid?
The InChIKey is AWPKLHWHBXIFAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H31N3O4/c1-5-33-24-16-27-23(14-18(24)3)28(20-11-7-8-12-21(20)32(37)38)29-30(39-27)22-15-19-10-9-13-35(6-2)25(19)17-26(22)34(4)31(29)36/h7-8,11-12,14-17H,5-6,9-10,13H2,1-4H3,(H,37,38)/p+1.
What are the key properties of 2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid?
2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid has a molecular weight of 522.63 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[17-ethyl-6-(ethylamino)-7,13-dimethyl-12-oxo-3-oxa-17-aza-13-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,4(9),5,7,10,13,15,21-octaen-10-yl]benzoic acid is sourced from PubChem (CID 20726691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).