methyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate

C44H36N3O2+3 — CID 123560911

IUPACmethyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)cc2[n+]1CC[n+]1ccc3ccccc3c1-c1cccc3c1C(Cc1ccccc1-2)[n+]1ccccc1-3
InChIInChI=1S/C44H36N3O2/c1-29-17-19-30(20-18-29)33-27-39-34-12-5-4-11-32(34)26-40-42-36(38-16-7-8-22-46(38)40)14-9-15-37(42)43-35-13-6-3-10-31(35)21-23-45(43)24-25-47(39)41(28-33)44(48)49-2/h3-23,27-28,40H,24-26H2,1-2H3/q+3
InChIKeyBPEHZJHMYSQQAD-UHFFFAOYSA-N
MW638.79 g/mol
LogP7.62
Rot. Bonds2

About methyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate

methyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate (PubChem CID 123560911) has the molecular formula C44H36N3O2+3 and a molecular weight of 638.79 g/mol. Its IUPAC name is methyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate.

Molecular Properties

Compound Namemethyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate
PubChem CID123560911
Molecular FormulaC44H36N3O2+3
Molecular Weight638.79 g/mol
Exact Mass638.28
IUPAC Namemethyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)cc2[n+]1CC[n+]1ccc3ccccc3c1-c1cccc3c1C(Cc1ccccc1-2)[n+]1ccccc1-3
InChIInChI=1S/C44H36N3O2/c1-29-17-19-30(20-18-29)33-27-39-34-12-5-4-11-32(34)26-40-42-36(38-16-7-8-22-46(38)40)14-9-15-37(42)43-35-13-6-3-10-31(35)21-23-45(43)24-25-47(39)41(28-33)44(48)49-2/h3-23,27-28,40H,24-26H2,1-2H3/q+3
InChIKeyBPEHZJHMYSQQAD-UHFFFAOYSA-N
XLogP7.62
TPSA37.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-6-yl)ethyl benzoate
CID 294609
Methyl 4-[1-(2-morpholin-4-ylethyl)indole-3-carbonyl]naphthalene-1-carboxylate
CID 72948426
(Z)-Methyl 4-[3-(3-oxoquinuclidin-2-ylidenemethyl)-1H-indol-1-ylmethyl]benzoate
CID 71580822
9-(ethoxycarbonyl)-11H,12H-dibenzo[f,h]isoquino[2,1-b]isoquinolinium
CID 7315371
5-[9-[(2-Methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 171345226
6-[9-(3-Phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyhexyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate
CID 101886029
Ethyl 2-(4-isopropylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 50901616
6-(9-Benzylpyrido[3,4-b]indole-3-carbonyl)oxyhexyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 101886025
8-(9-Benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 122179601
7-[9-(3-Phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate
CID 122179604
Ethyl 5-fluoro-1-(isoquinolin-1-ylmethyl)indole-2-carboxylate
CID 15979107

Frequently Asked Questions

What is the IUPAC name of methyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate?
The IUPAC name of methyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate (CID 123560911) is methyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate.
What is the SMILES notation for methyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate?
The canonical SMILES for methyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate is COC(=O)c1cc(-c2ccc(C)cc2)cc2[n+]1CC[n+]1ccc3ccccc3c1-c1cccc3c1C(Cc1ccccc1-2)[n+]1ccccc1-3.
What is the InChIKey of methyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate?
The InChIKey is BPEHZJHMYSQQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N3O2/c1-29-17-19-30(20-18-29)33-27-39-34-12-5-4-11-32(34)26-40-42-36(38-16-7-8-22-46(38)40)14-9-15-37(42)43-35-13-6-3-10-31(35)21-23-45(43)24-25-47(39)41(28-33)44(48)49-2/h3-23,27-28,40H,24-26H2,1-2H3/q+3.
What are the key properties of methyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate?
methyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate has a molecular weight of 638.79 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate is sourced from PubChem (CID 123560911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).