4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid

C48H41N2O3+ — CID 89203120

IUPAC4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid
SMILESCc1ccc(N2CC(C)(C)c3c4c(c5cc6ccccc6cc5c32)C=c2c(c3c(c5ccccc25)=[N+](Cc2ccc(C(=O)O)cc2)CC3(C)C)O4)cc1
InChIInChI=1S/C48H40N2O3/c1-28-14-20-33(21-15-28)50-27-48(4,5)41-43(50)37-23-32-11-7-6-10-31(32)22-36(37)39-24-38-34-12-8-9-13-35(34)42-40(44(38)53-45(39)41)47(2,3)26-49(42)25-29-16-18-30(19-17-29)46(51)52/h6-24H,25-27H2,1-5H3/p+1
InChIKeyWTNHQVKYXRQXLC-UHFFFAOYSA-O
MW693.87 g/mol
LogP9.50
Rot. Bonds4

About 4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid

4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid (PubChem CID 89203120) has the molecular formula C48H41N2O3+ and a molecular weight of 693.87 g/mol. Its IUPAC name is 4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid
PubChem CID89203120
Molecular FormulaC48H41N2O3+
Molecular Weight693.87 g/mol
Exact Mass693.31
IUPAC Name4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid
SMILESCc1ccc(N2CC(C)(C)c3c4c(c5cc6ccccc6cc5c32)C=c2c(c3c(c5ccccc25)=[N+](Cc2ccc(C(=O)O)cc2)CC3(C)C)O4)cc1
InChIInChI=1S/C48H40N2O3/c1-28-14-20-33(21-15-28)50-27-48(4,5)41-43(50)37-23-32-11-7-6-10-31(32)22-36(37)39-24-38-34-12-8-9-13-35(34)42-40(44(38)53-45(39)41)47(2,3)26-49(42)25-29-16-18-30(19-17-29)46(51)52/h6-24H,25-27H2,1-5H3/p+1
InChIKeyWTNHQVKYXRQXLC-UHFFFAOYSA-O
XLogP9.50
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid?
The IUPAC name of 4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid (CID 89203120) is 4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid is Cc1ccc(N2CC(C)(C)c3c4c(c5cc6ccccc6cc5c32)C=c2c(c3c(c5ccccc25)=[N+](Cc2ccc(C(=O)O)cc2)CC3(C)C)O4)cc1.
What is the InChIKey of 4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid?
The InChIKey is WTNHQVKYXRQXLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H40N2O3/c1-28-14-20-33(21-15-28)50-27-48(4,5)41-43(50)37-23-32-11-7-6-10-31(32)22-36(37)39-24-38-34-12-8-9-13-35(34)42-40(44(38)53-45(39)41)47(2,3)26-49(42)25-29-16-18-30(19-17-29)46(51)52/h6-24H,25-27H2,1-5H3/p+1.
What are the key properties of 4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid?
4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid has a molecular weight of 693.87 g/mol, XLogP of 9.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid is sourced from PubChem (CID 89203120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).