N'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;pentakis(2-methylpropane-2-sulfinate)

C111H190N9O12S5Si2-5 — CID 159376623

IUPACN'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;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(/N=N/C=NN)cc1.CCCCCCCc1ccc(N(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)cc1.CCCCCCCc1ccc(Nc2ccccc2)cc1.CCCCCCCc1ccc2[nH]ccc2c1.CCCCCCCc1ccc2[nH]ncc2c1
InChIInChI=1S/C29H57NO2Si2.C19H25N.C15H21N.C14H22N4.C14H20N2.5C4H10O2S/c1-12-13-14-15-16-17-26-18-20-27(21-19-26)30(22-24-31-33(8,9)28(2,3)4)23-25-32-34(10,11)29(5,6)7;1-2-3-4-5-7-10-17-13-15-19(16-14-17)20-18-11-8-6-9-12-18;1-2-3-4-5-6-7-13-8-9-15-14(12-13)10-11-16-15;1-2-3-4-5-6-7-13-8-10-14(11-9-13)18-17-12-16-15;1-2-3-4-5-6-7-12-8-9-14-13(10-12)11-15-16-14;5*1-4(2,3)7(5)6/h18-21H,12-17,22-25H2,1-11H3;6,8-9,11-16,20H,2-5,7,10H2,1H3;8-12,16H,2-7H2,1H3;8-12H,2-7,15H2,1H3;8-11H,2-7H2,1H3,(H,15,16);5*1-3H3,(H,5,6)/p-5/b;;;16-12?,18-17+;;;;;;
InChIKeyKEEZMXKAKVVCPZ-ZSBLUPNMSA-I
MW2059.30 g/mol
LogP31.25
Rot. Bonds43

About N'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;pentakis(2-methylpropane-2-sulfinate)

N'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;pentakis(2-methylpropane-2-sulfinate) (PubChem CID 159376623) has the molecular formula C111H190N9O12S5Si2-5 and a molecular weight of 2059.30 g/mol. Its IUPAC name is N'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;pentakis(2-methylpropane-2-sulfinate).

Molecular Properties

Compound NameN'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;pentakis(2-methylpropane-2-sulfinate)
PubChem CID159376623
Molecular FormulaC111H190N9O12S5Si2-5
Molecular Weight2059.30 g/mol
Exact Mass2057.27
IUPAC NameN'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;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(/N=N/C=NN)cc1.CCCCCCCc1ccc(N(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)cc1.CCCCCCCc1ccc(Nc2ccccc2)cc1.CCCCCCCc1ccc2[nH]ccc2c1.CCCCCCCc1ccc2[nH]ncc2c1
InChIInChI=1S/C29H57NO2Si2.C19H25N.C15H21N.C14H22N4.C14H20N2.5C4H10O2S/c1-12-13-14-15-16-17-26-18-20-27(21-19-26)30(22-24-31-33(8,9)28(2,3)4)23-25-32-34(10,11)29(5,6)7;1-2-3-4-5-7-10-17-13-15-19(16-14-17)20-18-11-8-6-9-12-18;1-2-3-4-5-6-7-13-8-9-15-14(12-13)10-11-16-15;1-2-3-4-5-6-7-13-8-10-14(11-9-13)18-17-12-16-15;1-2-3-4-5-6-7-12-8-9-14-13(10-12)11-15-16-14;5*1-4(2,3)7(5)6/h18-21H,12-17,22-25H2,1-11H3;6,8-9,11-16,20H,2-5,7,10H2,1H3;8-12,16H,2-7H2,1H3;8-12H,2-7,15H2,1H3;8-11H,2-7H2,1H3,(H,15,16);5*1-3H3,(H,5,6)/p-5/b;;;16-12?,18-17+;;;;;;
InChIKeyKEEZMXKAKVVCPZ-ZSBLUPNMSA-I
XLogP31.25
TPSA341.95 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002059.30
LogP ≤ 531.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;pentakis(2-methylpropane-2-sulfinate) with MolForge

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Related Compounds

N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(7-propan-2-ylsulfonylheptyl)aniline;(Z)-2-hydrazinyl-2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]ethenethiol;2-methanimidoyl-4-(7-propan-2-ylsulfonylheptyl)aniline;N-phenyl-4-(7-propan-2-ylsulfonylheptyl)aniline;5-(7-propan-2-ylsulfonylheptyl)-1H-indole;1-[4-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole;(2S)-1-[4-(7-propan-2-ylsulfonylheptyl)phenyl]pyrrolidine-2-carboxamide
CID 157791834
(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydrothiadiazol-4-yl)aniline;N-[(4-aminocyclohexyl)methyl]-1H-indazol-5-amine;N-[(4-aminocyclohexyl)methyl]-1H-indol-5-amine;1-N-[(4-aminocyclohexyl)methyl]-4-N-phenylbenzene-1,4-diamine;N-[4-[[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide;pentakis(2-methylpropane-2-sulfinate)
CID 158602098
N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]aniline;4-methyl-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-1,3-thiazole;N-phenyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]aniline;5-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-1H-indazole;5-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-1H-indole;2-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]tetrazole
CID 159233690
1-N-[(4-aminocyclohexyl)methyl]-4-N,4-N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]benzene-1,4-diamine;N-[(4-aminocyclohexyl)methyl]-1H-indazol-5-amine;N-[(4-aminocyclohexyl)methyl]-1H-indol-5-amine;1-N-[(4-aminocyclohexyl)methyl]-4-N-phenylbenzene-1,4-diamine;N-[(4-aminocyclohexyl)methyl]-4-(tetrazol-2-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(thiadiazol-4-yl)aniline;hexakis(2-methylpropane-2-sulfinate)
CID 159601467
N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(7-tert-butylsulfonylheptyl)aniline;5-(7-tert-butylsulfonylheptyl)-1H-indole;2-(7-tert-butylsulfonylheptyl)-4-methyl-1,3-thiazole;4-(7-tert-butylsulfonylheptyl)-N-phenylaniline;2-[4-(7-tert-butylsulfonylheptyl)phenyl]tetrazole
CID 160474542
N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethylaniline;5-ethyl-1H-indazole;5-ethyl-1H-indole;2-ethyl-4-methyl-1,3-thiazole;4-ethyl-N-phenylaniline;2-(4-ethylphenyl)tetrazole;hexakis(methylcyclohexane);hexakis(2-methylpropane-2-sulfinate)
CID 160511253
1-N-[(4-aminocyclohexyl)methyl]-4-N,4-N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]benzene-1,4-diamine;N-[(4-aminocyclohexyl)methyl]-1H-indazol-5-amine;1-N-[(4-aminocyclohexyl)methyl]-4-N-phenylbenzene-1,4-diamine;N-[(4-aminocyclohexyl)methyl]-4-(tetrazol-2-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(thiadiazol-4-yl)aniline;N-[4-[(1H-indol-5-ylamino)methyl]cyclohexyl]propane-2-sulfonamide;pentakis(propane-2-sulfinate)
CID 161163544
N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethylaniline;bis(tert-butylsulfonylmethylcyclohexane);5-ethyl-1H-indole;4-ethyl-2-methanimidoylaniline;4-ethyl-N-phenylaniline;2-(4-ethylphenyl)-2-hydrazinylideneethanethial;2-(4-ethylphenyl)tetrazole;tetrakis(methylcyclohexane);tetrakis(2-methylpropane-2-sulfinate)
CID 161192638
N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-5-(tert-butylsulfonylamino)pentanamide;5-(tert-butylsulfonylamino)-N-[4-(2,3-dihydrothiadiazol-4-yl)phenyl]pentanamide;5-(tert-butylsulfonylamino)-N-(1H-indazol-5-yl)pentanamide;5-(tert-butylsulfonylamino)-N-(1H-indol-5-yl)pentanamide;(2S)-1-[4-[5-(tert-butylsulfonylamino)pentanoylamino]phenyl]pyrrolidine-2-carboxamide
CID 162155365

Frequently Asked Questions

What is the IUPAC name of N'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;pentakis(2-methylpropane-2-sulfinate)?
The IUPAC name of N'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;pentakis(2-methylpropane-2-sulfinate) (CID 159376623) is N'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;pentakis(2-methylpropane-2-sulfinate).
What is the SMILES notation for N'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;pentakis(2-methylpropane-2-sulfinate)?
The canonical SMILES for N'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;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(/N=N/C=NN)cc1.CCCCCCCc1ccc(N(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)cc1.CCCCCCCc1ccc(Nc2ccccc2)cc1.CCCCCCCc1ccc2[nH]ccc2c1.CCCCCCCc1ccc2[nH]ncc2c1.
What is the InChIKey of N'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;pentakis(2-methylpropane-2-sulfinate)?
The InChIKey is KEEZMXKAKVVCPZ-ZSBLUPNMSA-I. The full InChI is InChI=1S/C29H57NO2Si2.C19H25N.C15H21N.C14H22N4.C14H20N2.5C4H10O2S/c1-12-13-14-15-16-17-26-18-20-27(21-19-26)30(22-24-31-33(8,9)28(2,3)4)23-25-32-34(10,11)29(5,6)7;1-2-3-4-5-7-10-17-13-15-19(16-14-17)20-18-11-8-6-9-12-18;1-2-3-4-5-6-7-13-8-9-15-14(12-13)10-11-16-15;1-2-3-4-5-6-7-13-8-10-14(11-9-13)18-17-12-16-15;1-2-3-4-5-6-7-12-8-9-14-13(10-12)11-15-16-14;5*1-4(2,3)7(5)6/h18-21H,12-17,22-25H2,1-11H3;6,8-9,11-16,20H,2-5,7,10H2,1H3;8-12,16H,2-7H2,1H3;8-12H,2-7,15H2,1H3;8-11H,2-7H2,1H3,(H,15,16);5*1-3H3,(H,5,6)/p-5/b;;;16-12?,18-17+;;;;;;.
What are the key properties of N'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;pentakis(2-methylpropane-2-sulfinate)?
N'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;pentakis(2-methylpropane-2-sulfinate) has a molecular weight of 2059.30 g/mol, XLogP of 31.25, 43 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-N-(4-heptylphenyl)iminomethanimidamide;N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-heptylaniline;5-heptyl-1H-indazole;5-heptyl-1H-indole;4-heptyl-N-phenylaniline;pentakis(2-methylpropane-2-sulfinate) is sourced from PubChem (CID 159376623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).