S-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate)

C104H166N9O11S6-5 — CID 161390142

IUPACS-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate)
SMILESCC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CCCCCCCc1ccc(-n2ccc3ccccc32)cc1.CCCCCCCc1ccc(-n2cccn2)cc1.CCCCCCCc1ccc(/C(N)=C/SN)cc1.CCCCCCCc1ccc(N2CCC[C@H]2C(N)=O)cc1.[H]/N=C/c1cc(CCCCCCC)ccc1N
InChIInChI=1S/C21H25N.C18H28N2O.C16H22N2.C15H24N2S.C14H22N2.5C4H10O2S/c1-2-3-4-5-6-9-18-12-14-20(15-13-18)22-17-16-19-10-7-8-11-21(19)22;1-2-3-4-5-6-8-15-10-12-16(13-11-15)20-14-7-9-17(20)18(19)21;1-2-3-4-5-6-8-15-9-11-16(12-10-15)18-14-7-13-17-18;1-2-3-4-5-6-7-13-8-10-14(11-9-13)15(16)12-18-17;1-2-3-4-5-6-7-12-8-9-14(16)13(10-12)11-15;5*1-4(2,3)7(5)6/h7-8,10-17H,2-6,9H2,1H3;10-13,17H,2-9,14H2,1H3,(H2,19,21);7,9-14H,2-6,8H2,1H3;8-12H,2-7,16-17H2,1H3;8-11,15H,2-7,16H2,1H3;5*1-3H3,(H,5,6)/p-5/b;;;15-12-;15-11+;;;;;/t;17-;;;;;;;;/m.0......../s1
InChIKeyPQYXRRZHCXKLLN-PZZZOHGTSA-I
MW1910.93 g/mol
LogP25.35
Rot. Bonds37

About S-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate)

S-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate) (PubChem CID 161390142) has the molecular formula C104H166N9O11S6-5 and a molecular weight of 1910.93 g/mol. Its IUPAC name is S-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate).

Molecular Properties

Compound NameS-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate)
PubChem CID161390142
Molecular FormulaC104H166N9O11S6-5
Molecular Weight1910.93 g/mol
Exact Mass1909.11
IUPAC NameS-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate)
SMILESCC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CCCCCCCc1ccc(-n2ccc3ccccc32)cc1.CCCCCCCc1ccc(-n2cccn2)cc1.CCCCCCCc1ccc(/C(N)=C/SN)cc1.CCCCCCCc1ccc(N2CCC[C@H]2C(N)=O)cc1.[H]/N=C/c1cc(CCCCCCC)ccc1N
InChIInChI=1S/C21H25N.C18H28N2O.C16H22N2.C15H24N2S.C14H22N2.5C4H10O2S/c1-2-3-4-5-6-9-18-12-14-20(15-13-18)22-17-16-19-10-7-8-11-21(19)22;1-2-3-4-5-6-8-15-10-12-16(13-11-15)20-14-7-9-17(20)18(19)21;1-2-3-4-5-6-8-15-9-11-16(12-10-15)18-14-7-13-17-18;1-2-3-4-5-6-7-13-8-10-14(11-9-13)15(16)12-18-17;1-2-3-4-5-6-7-12-8-9-14(16)13(10-12)11-15;5*1-4(2,3)7(5)6/h7-8,10-17H,2-6,9H2,1H3;10-13,17H,2-9,14H2,1H3,(H2,19,21);7,9-14H,2-6,8H2,1H3;8-12H,2-7,16-17H2,1H3;8-11,15H,2-7,16H2,1H3;5*1-3H3,(H,5,6)/p-5/b;;;15-12-;15-11+;;;;;/t;17-;;;;;;;;/m.0......../s1
InChIKeyPQYXRRZHCXKLLN-PZZZOHGTSA-I
XLogP25.35
TPSA371.64 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds37
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001910.93
LogP ≤ 525.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate)?
The IUPAC name of S-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate) (CID 161390142) is S-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate).
What is the SMILES notation for S-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate)?
The canonical SMILES for S-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate) is CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CCCCCCCc1ccc(-n2ccc3ccccc32)cc1.CCCCCCCc1ccc(-n2cccn2)cc1.CCCCCCCc1ccc(/C(N)=C/SN)cc1.CCCCCCCc1ccc(N2CCC[C@H]2C(N)=O)cc1.[H]/N=C/c1cc(CCCCCCC)ccc1N.
What is the InChIKey of S-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate)?
The InChIKey is PQYXRRZHCXKLLN-PZZZOHGTSA-I. The full InChI is InChI=1S/C21H25N.C18H28N2O.C16H22N2.C15H24N2S.C14H22N2.5C4H10O2S/c1-2-3-4-5-6-9-18-12-14-20(15-13-18)22-17-16-19-10-7-8-11-21(19)22;1-2-3-4-5-6-8-15-10-12-16(13-11-15)20-14-7-9-17(20)18(19)21;1-2-3-4-5-6-8-15-9-11-16(12-10-15)18-14-7-13-17-18;1-2-3-4-5-6-7-13-8-10-14(11-9-13)15(16)12-18-17;1-2-3-4-5-6-7-12-8-9-14(16)13(10-12)11-15;5*1-4(2,3)7(5)6/h7-8,10-17H,2-6,9H2,1H3;10-13,17H,2-9,14H2,1H3,(H2,19,21);7,9-14H,2-6,8H2,1H3;8-12H,2-7,16-17H2,1H3;8-11,15H,2-7,16H2,1H3;5*1-3H3,(H,5,6)/p-5/b;;;15-12-;15-11+;;;;;/t;17-;;;;;;;;/m.0......../s1.
What are the key properties of S-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate)?
S-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate) has a molecular weight of 1910.93 g/mol, XLogP of 25.35, 37 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-2-amino-2-(4-heptylphenyl)ethenyl]thiohydroxylamine;4-heptyl-2-methanimidoylaniline;1-(4-heptylphenyl)indole;1-(4-heptylphenyl)pyrazole;(2S)-1-(4-heptylphenyl)pyrrolidine-2-carboxamide;pentakis(2-methylpropane-2-sulfinate) is sourced from PubChem (CID 161390142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).