[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium

C48H34N9O4+ — CID 15987411

About [3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium

[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium (PubChem CID 15987411) has the molecular formula C48H34N9O4+ and a molecular weight of 800.86 g/mol. Its IUPAC name is [3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium
• PubChem CID: 15987411
• Molecular Formula: C48H34N9O4+
• Molecular Weight: 800.86 g/mol
• Exact Mass: 800.27
• IUPAC Name: [3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium
• SMILES: C[N+](C)(C)c1cccc(Oc2ccc3c(c2)-c2nc4nc(nc5[nH]c(nc6[nH]c(nc-3n2)c2ccccc62)c2ccccc52)-c2cc(Oc3ccc(C(=O)O)cc3)ccc2-4)c1
• InChI: InChI=1S/C48H33N9O4/c1-57(2,3)27-9-8-10-29(23-27)61-31-20-22-36-39(25-31)47-54-44(36)52-42-33-12-5-4-11-32(33)40(50-42)49-41-34-13-6-7-14-35(34)43(51-41)53-46-38-24-30(19-21-37(38)45(55-46)56-47)60-28-17-15-26(16-18-28)48(58)59/h4-25H,1-3H3,(H2-,49,50,51,52,53,54,55,56,58,59)/p+1
• InChIKey: MRHOFODECSHYOG-UHFFFAOYSA-O
• XLogP: 10.35
• TPSA: 164.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.86
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium?

The IUPAC name of [3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium (CID 15987411) is [3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium.

What is the SMILES notation for [3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium?

The canonical SMILES for [3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium is C[N+](C)(C)c1cccc(Oc2ccc3c(c2)-c2nc4nc(nc5[nH]c(nc6[nH]c(nc-3n2)c2ccccc62)c2ccccc52)-c2cc(Oc3ccc(C(=O)O)cc3)ccc2-4)c1.

What is the InChIKey of [3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium?

The InChIKey is MRHOFODECSHYOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H33N9O4/c1-57(2,3)27-9-8-10-29(23-27)61-31-20-22-36-39(25-31)47-54-44(36)52-42-33-12-5-4-11-32(33)40(50-42)49-41-34-13-6-7-14-35(34)43(51-41)53-46-38-24-30(19-21-37(38)45(55-46)56-47)60-28-17-15-26(16-18-28)48(58)59/h4-25H,1-3H3,(H2-,49,50,51,52,53,54,55,56,58,59)/p+1.

What are the key properties of [3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium?

[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium has a molecular weight of 800.86 g/mol, XLogP of 10.35, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium is sourced from PubChem (CID 15987411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).