[6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide

C106H101N8O18- — CID 135158090

IUPAC[6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide
SMILESCCOC(=O)c1ccc(OCC(CN[N-]c2c(N)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nn(CC(COc4cccc(C(=O)OCC)c4)(COc4cccc(C(=O)OCC)c4)COc4cccc(C(=O)OCC)c4)nc3c2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)(COc2cccc(C(=O)OCC)c2)COc2cccc(C(=O)OCC)c2)cc1
InChIInChI=1S/C106H101N8O18/c1-7-121-99(115)75-52-58-87(59-53-75)127-67-105(68-128-88-43-25-30-76(60-88)100(116)122-8-2,69-129-89-44-26-31-77(61-89)101(117)123-9-3)65-108-109-96-94(74-50-56-86(57-51-74)114(83-39-21-15-22-40-83)84-41-23-16-24-42-84)98-97(93(95(96)107)73-48-54-85(55-49-73)113(81-35-17-13-18-36-81)82-37-19-14-20-38-82)110-112(111-98)66-106(70-130-90-45-27-32-78(62-90)102(118)124-10-4,71-131-91-46-28-33-79(63-91)103(119)125-11-5)72-132-92-47-29-34-80(64-92)104(120)126-12-6/h13-64H,7-12,65-72H2,1-6H3,(H3-,107,108,109,110,111)/q-1
InChIKeyNKUUYUSYFZEFQE-UHFFFAOYSA-N
MW1775.01 g/mol
LogP21.30
Rot. Bonds44

About [6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide

[6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide (PubChem CID 135158090) has the molecular formula C106H101N8O18- and a molecular weight of 1775.01 g/mol. Its IUPAC name is [6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide.

Molecular Properties

Compound Name[6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide
PubChem CID135158090
Molecular FormulaC106H101N8O18-
Molecular Weight1775.01 g/mol
Exact Mass1773.72
IUPAC Name[6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide
SMILESCCOC(=O)c1ccc(OCC(CN[N-]c2c(N)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nn(CC(COc4cccc(C(=O)OCC)c4)(COc4cccc(C(=O)OCC)c4)COc4cccc(C(=O)OCC)c4)nc3c2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)(COc2cccc(C(=O)OCC)c2)COc2cccc(C(=O)OCC)c2)cc1
InChIInChI=1S/C106H101N8O18/c1-7-121-99(115)75-52-58-87(59-53-75)127-67-105(68-128-88-43-25-30-76(60-88)100(116)122-8-2,69-129-89-44-26-31-77(61-89)101(117)123-9-3)65-108-109-96-94(74-50-56-86(57-51-74)114(83-39-21-15-22-40-83)84-41-23-16-24-42-84)98-97(93(95(96)107)73-48-54-85(55-49-73)113(81-35-17-13-18-36-81)82-37-19-14-20-38-82)110-112(111-98)66-106(70-130-90-45-27-32-78(62-90)102(118)124-10-4,71-131-91-46-28-33-79(63-91)103(119)125-11-5)72-132-92-47-29-34-80(64-92)104(120)126-12-6/h13-64H,7-12,65-72H2,1-6H3,(H3-,107,108,109,110,111)/q-1
InChIKeyNKUUYUSYFZEFQE-UHFFFAOYSA-N
XLogP21.30
TPSA302.52 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds44
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001775.01
LogP ≤ 521.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide?
The IUPAC name of [6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide (CID 135158090) is [6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide.
What is the SMILES notation for [6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide?
The canonical SMILES for [6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide is CCOC(=O)c1ccc(OCC(CN[N-]c2c(N)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nn(CC(COc4cccc(C(=O)OCC)c4)(COc4cccc(C(=O)OCC)c4)COc4cccc(C(=O)OCC)c4)nc3c2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)(COc2cccc(C(=O)OCC)c2)COc2cccc(C(=O)OCC)c2)cc1.
What is the InChIKey of [6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide?
The InChIKey is NKUUYUSYFZEFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H101N8O18/c1-7-121-99(115)75-52-58-87(59-53-75)127-67-105(68-128-88-43-25-30-76(60-88)100(116)122-8-2,69-129-89-44-26-31-77(61-89)101(117)123-9-3)65-108-109-96-94(74-50-56-86(57-51-74)114(83-39-21-15-22-40-83)84-41-23-16-24-42-84)98-97(93(95(96)107)73-48-54-85(55-49-73)113(81-35-17-13-18-36-81)82-37-19-14-20-38-82)110-112(111-98)66-106(70-130-90-45-27-32-78(62-90)102(118)124-10-4,71-131-91-46-28-33-79(63-91)103(119)125-11-5)72-132-92-47-29-34-80(64-92)104(120)126-12-6/h13-64H,7-12,65-72H2,1-6H3,(H3-,107,108,109,110,111)/q-1.
What are the key properties of [6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide?
[6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide has a molecular weight of 1775.01 g/mol, XLogP of 21.30, 44 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide is sourced from PubChem (CID 135158090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).