2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate

C45H65N7O11S — CID 58231804

IUPAC2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate
SMILESCCC(C)N(CCOC(=O)CCCCCO)CCS(=O)(=O)c1cc(OC)c(/N=N/c2c(Nc3ccccc3)nc(NCCOCCOC(=O)CCCCCO)c(C#N)c2C)cc1OC
InChIInChI=1S/C45H65N7O11S/c1-6-33(2)52(21-26-62-41(55)18-12-8-14-23-53)22-29-64(57,58)40-31-38(59-4)37(30-39(40)60-5)50-51-43-34(3)36(32-46)44(49-45(43)48-35-16-10-7-11-17-35)47-20-25-61-27-28-63-42(56)19-13-9-15-24-54/h7,10-11,16-17,30-31,33,53-54H,6,8-9,12-15,18-29H2,1-5H3,(H2,47,48,49)/b51-50+
InChIKeyVHVHCYZFCJDOIC-VPWQGRENSA-N
MW912.12 g/mol
LogP6.93
Rot. Bonds32

About 2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate

2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate (PubChem CID 58231804) has the molecular formula C45H65N7O11S and a molecular weight of 912.12 g/mol. Its IUPAC name is 2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate.

Molecular Properties

Compound Name2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate
PubChem CID58231804
Molecular FormulaC45H65N7O11S
Molecular Weight912.12 g/mol
Exact Mass911.45
IUPAC Name2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate
SMILESCCC(C)N(CCOC(=O)CCCCCO)CCS(=O)(=O)c1cc(OC)c(/N=N/c2c(Nc3ccccc3)nc(NCCOCCOC(=O)CCCCCO)c(C#N)c2C)cc1OC
InChIInChI=1S/C45H65N7O11S/c1-6-33(2)52(21-26-62-41(55)18-12-8-14-23-53)22-29-64(57,58)40-31-38(59-4)37(30-39(40)60-5)50-51-43-34(3)36(32-46)44(49-45(43)48-35-16-10-7-11-17-35)47-20-25-61-27-28-63-42(56)19-13-9-15-24-54/h7,10-11,16-17,30-31,33,53-54H,6,8-9,12-15,18-29H2,1-5H3,(H2,47,48,49)/b51-50+
InChIKeyVHVHCYZFCJDOIC-VPWQGRENSA-N
XLogP6.93
TPSA243.59 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.12
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate?
The IUPAC name of 2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate (CID 58231804) is 2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate.
What is the SMILES notation for 2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate?
The canonical SMILES for 2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate is CCC(C)N(CCOC(=O)CCCCCO)CCS(=O)(=O)c1cc(OC)c(/N=N/c2c(Nc3ccccc3)nc(NCCOCCOC(=O)CCCCCO)c(C#N)c2C)cc1OC.
What is the InChIKey of 2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate?
The InChIKey is VHVHCYZFCJDOIC-VPWQGRENSA-N. The full InChI is InChI=1S/C45H65N7O11S/c1-6-33(2)52(21-26-62-41(55)18-12-8-14-23-53)22-29-64(57,58)40-31-38(59-4)37(30-39(40)60-5)50-51-43-34(3)36(32-46)44(49-45(43)48-35-16-10-7-11-17-35)47-20-25-61-27-28-63-42(56)19-13-9-15-24-54/h7,10-11,16-17,30-31,33,53-54H,6,8-9,12-15,18-29H2,1-5H3,(H2,47,48,49)/b51-50+.
What are the key properties of 2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate?
2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate has a molecular weight of 912.12 g/mol, XLogP of 6.93, 32 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate is sourced from PubChem (CID 58231804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).