3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride

C96H112Cl2N16O15 — CID 162259720

IUPAC3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride
SMILESCCCCCCCCCCc1cc(N)cc(N)c1.CCCCCCCCCCc1cc(N)cc(NC(=O)c2cc(OCCN(CC)c3ccc(/N=N/c4cc(OC)c(/N=N/c5ccc([N+](=O)[O-])cc5)cc4OC)cc3)cc(C(=O)O)c2)c1.CCN(CCOc1cc(C(=O)Cl)cc(C(=O)Cl)c1)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1
InChIInChI=1S/C48H56N8O8.C32H28Cl2N6O7.C16H28N2/c1-5-7-8-9-10-11-12-13-14-33-25-36(49)30-39(26-33)50-47(57)34-27-35(48(58)59)29-42(28-34)64-24-23-55(6-2)40-19-15-37(16-20-40)51-53-43-31-46(63-4)44(32-45(43)62-3)54-52-38-17-21-41(22-18-38)56(60)61;1-4-39(13-14-47-26-16-20(31(33)41)15-21(17-26)32(34)42)24-9-5-22(6-10-24)35-37-27-18-30(46-3)28(19-29(27)45-2)38-36-23-7-11-25(12-8-23)40(43)44;1-2-3-4-5-6-7-8-9-10-14-11-15(17)13-16(18)12-14/h15-22,25-32H,5-14,23-24,49H2,1-4H3,(H,50,57)(H,58,59);5-12,15-19H,4,13-14H2,1-3H3;11-13H,2-10,17-18H2,1H3/b53-51+,54-52+;37-35+,38-36+;
InChIKeyZZBNPYPWLSRDEM-CTPCLIARSA-N
MW1800.95 g/mol
LogP26.20
Rot. Bonds49

About 3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride

3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride (PubChem CID 162259720) has the molecular formula C96H112Cl2N16O15 and a molecular weight of 1800.95 g/mol. Its IUPAC name is 3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride
PubChem CID162259720
Molecular FormulaC96H112Cl2N16O15
Molecular Weight1800.95 g/mol
Exact Mass1798.79
IUPAC Name3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride
SMILESCCCCCCCCCCc1cc(N)cc(N)c1.CCCCCCCCCCc1cc(N)cc(NC(=O)c2cc(OCCN(CC)c3ccc(/N=N/c4cc(OC)c(/N=N/c5ccc([N+](=O)[O-])cc5)cc4OC)cc3)cc(C(=O)O)c2)c1.CCN(CCOc1cc(C(=O)Cl)cc(C(=O)Cl)c1)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1
InChIInChI=1S/C48H56N8O8.C32H28Cl2N6O7.C16H28N2/c1-5-7-8-9-10-11-12-13-14-33-25-36(49)30-39(26-33)50-47(57)34-27-35(48(58)59)29-42(28-34)64-24-23-55(6-2)40-19-15-37(16-20-40)51-53-43-31-46(63-4)44(32-45(43)62-3)54-52-38-17-21-41(22-18-38)56(60)61;1-4-39(13-14-47-26-16-20(31(33)41)15-21(17-26)32(34)42)24-9-5-22(6-10-24)35-37-27-18-30(46-3)28(19-29(27)45-2)38-36-23-7-11-25(12-8-23)40(43)44;1-2-3-4-5-6-7-8-9-10-14-11-15(17)13-16(18)12-14/h15-22,25-32H,5-14,23-24,49H2,1-4H3,(H,50,57)(H,58,59);5-12,15-19H,4,13-14H2,1-3H3;11-13H,2-10,17-18H2,1H3/b53-51+,54-52+;37-35+,38-36+;
InChIKeyZZBNPYPWLSRDEM-CTPCLIARSA-N
XLogP26.20
TPSA425.62 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds49
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001800.95
LogP ≤ 526.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride?
The IUPAC name of 3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride (CID 162259720) is 3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride?
The canonical SMILES for 3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride is CCCCCCCCCCc1cc(N)cc(N)c1.CCCCCCCCCCc1cc(N)cc(NC(=O)c2cc(OCCN(CC)c3ccc(/N=N/c4cc(OC)c(/N=N/c5ccc([N+](=O)[O-])cc5)cc4OC)cc3)cc(C(=O)O)c2)c1.CCN(CCOc1cc(C(=O)Cl)cc(C(=O)Cl)c1)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1.
What is the InChIKey of 3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride?
The InChIKey is ZZBNPYPWLSRDEM-CTPCLIARSA-N. The full InChI is InChI=1S/C48H56N8O8.C32H28Cl2N6O7.C16H28N2/c1-5-7-8-9-10-11-12-13-14-33-25-36(49)30-39(26-33)50-47(57)34-27-35(48(58)59)29-42(28-34)64-24-23-55(6-2)40-19-15-37(16-20-40)51-53-43-31-46(63-4)44(32-45(43)62-3)54-52-38-17-21-41(22-18-38)56(60)61;1-4-39(13-14-47-26-16-20(31(33)41)15-21(17-26)32(34)42)24-9-5-22(6-10-24)35-37-27-18-30(46-3)28(19-29(27)45-2)38-36-23-7-11-25(12-8-23)40(43)44;1-2-3-4-5-6-7-8-9-10-14-11-15(17)13-16(18)12-14/h15-22,25-32H,5-14,23-24,49H2,1-4H3,(H,50,57)(H,58,59);5-12,15-19H,4,13-14H2,1-3H3;11-13H,2-10,17-18H2,1H3/b53-51+,54-52+;37-35+,38-36+;.
What are the key properties of 3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride?
3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride has a molecular weight of 1800.95 g/mol, XLogP of 26.20, 49 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-5-decylphenyl)carbamoyl]-5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzoic acid;5-decylbenzene-1,3-diamine;5-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethoxy]benzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 162259720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).