1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide

C66H96N30O12 — CID 71726237

IUPAC1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide
SMILESCCn1cc(COCC(COCc2cn(CC)nn2)(COCc2cn(CC)nn2)NC(=O)c2cc(C(=O)NC(COCc3cn(CC)nn3)(COCc3cn(CC)nn3)COCc3cn(CC)nn3)cc(C(=O)NC(COCc3cn(CC)nn3)(COCc3cn(CC)nn3)COCc3cn(CC)nn3)c2)nn1
InChIInChI=1S/C66H96N30O12/c1-10-88-22-52(70-79-88)31-100-40-64(41-101-32-53-23-89(11-2)80-71-53,42-102-33-54-24-90(12-3)81-72-54)67-61(97)49-19-50(62(98)68-65(43-103-34-55-25-91(13-4)82-73-55,44-104-35-56-26-92(14-5)83-74-56)45-105-36-57-27-93(15-6)84-75-57)21-51(20-49)63(99)69-66(46-106-37-58-28-94(16-7)85-76-58,47-107-38-59-29-95(17-8)86-77-59)48-108-39-60-30-96(18-9)87-78-60/h19-30H,10-18,31-48H2,1-9H3,(H,67,97)(H,68,98)(H,69,99)
InChIKeyRKMVTISZRJXBTM-UHFFFAOYSA-N
MW1501.69 g/mol
LogP1.55
Rot. Bonds51

About 1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide (PubChem CID 71726237) has the molecular formula C66H96N30O12 and a molecular weight of 1501.69 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide
PubChem CID71726237
Molecular FormulaC66H96N30O12
Molecular Weight1501.69 g/mol
Exact Mass1500.78
IUPAC Name1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide
SMILESCCn1cc(COCC(COCc2cn(CC)nn2)(COCc2cn(CC)nn2)NC(=O)c2cc(C(=O)NC(COCc3cn(CC)nn3)(COCc3cn(CC)nn3)COCc3cn(CC)nn3)cc(C(=O)NC(COCc3cn(CC)nn3)(COCc3cn(CC)nn3)COCc3cn(CC)nn3)c2)nn1
InChIInChI=1S/C66H96N30O12/c1-10-88-22-52(70-79-88)31-100-40-64(41-101-32-53-23-89(11-2)80-71-53,42-102-33-54-24-90(12-3)81-72-54)67-61(97)49-19-50(62(98)68-65(43-103-34-55-25-91(13-4)82-73-55,44-104-35-56-26-92(14-5)83-74-56)45-105-36-57-27-93(15-6)84-75-57)21-51(20-49)63(99)69-66(46-106-37-58-28-94(16-7)85-76-58,47-107-38-59-29-95(17-8)86-77-59)48-108-39-60-30-96(18-9)87-78-60/h19-30H,10-18,31-48H2,1-9H3,(H,67,97)(H,68,98)(H,69,99)
InChIKeyRKMVTISZRJXBTM-UHFFFAOYSA-N
XLogP1.55
TPSA446.76 Ų
H-Bond Donors3
H-Bond Acceptors39
Rotatable Bonds51
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001501.69
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1039

Analyze 1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide (CID 71726237) is 1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide is CCn1cc(COCC(COCc2cn(CC)nn2)(COCc2cn(CC)nn2)NC(=O)c2cc(C(=O)NC(COCc3cn(CC)nn3)(COCc3cn(CC)nn3)COCc3cn(CC)nn3)cc(C(=O)NC(COCc3cn(CC)nn3)(COCc3cn(CC)nn3)COCc3cn(CC)nn3)c2)nn1.
What is the InChIKey of 1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide?
The InChIKey is RKMVTISZRJXBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H96N30O12/c1-10-88-22-52(70-79-88)31-100-40-64(41-101-32-53-23-89(11-2)80-71-53,42-102-33-54-24-90(12-3)81-72-54)67-61(97)49-19-50(62(98)68-65(43-103-34-55-25-91(13-4)82-73-55,44-104-35-56-26-92(14-5)83-74-56)45-105-36-57-27-93(15-6)84-75-57)21-51(20-49)63(99)69-66(46-106-37-58-28-94(16-7)85-76-58,47-107-38-59-29-95(17-8)86-77-59)48-108-39-60-30-96(18-9)87-78-60/h19-30H,10-18,31-48H2,1-9H3,(H,67,97)(H,68,98)(H,69,99).
What are the key properties of 1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide has a molecular weight of 1501.69 g/mol, XLogP of 1.55, 51 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 71726237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).