6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride

C122H161BrCl3F3IN11O2 — CID 158486189

IUPAC6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride
SMILESCCCCCc1ccc(I)cc1.CCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccc(/C(C=C(N)C(F)(F)F)=N/C3CCCOC3)nc2)cc1.CCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccc(Cl)nc2)cc1.CCCCCc1ccc(N)cc1.CCCCCc1ccc(Nc2ccc(CCCCC)cc2)cc1.Cc1cc(C)n(C2CCCOC2)n1.Cl.Clc1ccc(Br)cn1
InChIInChI=1S/C36H45F3N4O.C27H33ClN2.C22H31N.C11H15I.C11H17N.C10H16N2O.C5H3BrClN.ClH/c1-3-5-7-10-27-13-17-30(18-14-27)43(31-19-15-28(16-20-31)11-8-6-4-2)32-21-22-33(41-25-32)34(24-35(40)36(37,38)39)42-29-12-9-23-44-26-29;1-3-5-7-9-22-11-15-24(16-12-22)30(26-19-20-27(28)29-21-26)25-17-13-23(14-18-25)10-8-6-4-2;1-3-5-7-9-19-11-15-21(16-12-19)23-22-17-13-20(14-18-22)10-8-6-4-2;2*1-2-3-4-5-10-6-8-11(12)9-7-10;1-8-6-9(2)12(11-8)10-4-3-5-13-7-10;6-4-1-2-5(7)8-3-4;/h13-22,24-25,29H,3-12,23,26,40H2,1-2H3;11-21H,3-10H2,1-2H3;11-18,23H,3-10H2,1-2H3;6-9H,2-5H2,1H3;6-9H,2-5,12H2,1H3;6,10H,3-5,7H2,1-2H3;1-3H;1H/b35-24?,42-34+;;;;;;;
InChIKeyVQWUDWQSNYTCNJ-DCABOCBJSA-N
MW2183.87 g/mol
LogP36.75
Rot. Bonds44

About 6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride

6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride (PubChem CID 158486189) has the molecular formula C122H161BrCl3F3IN11O2 and a molecular weight of 2183.87 g/mol. Its IUPAC name is 6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride.

Molecular Properties

Compound Name6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride
PubChem CID158486189
Molecular FormulaC122H161BrCl3F3IN11O2
Molecular Weight2183.87 g/mol
Exact Mass2180.01
IUPAC Name6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride
SMILESCCCCCc1ccc(I)cc1.CCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccc(/C(C=C(N)C(F)(F)F)=N/C3CCCOC3)nc2)cc1.CCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccc(Cl)nc2)cc1.CCCCCc1ccc(N)cc1.CCCCCc1ccc(Nc2ccc(CCCCC)cc2)cc1.Cc1cc(C)n(C2CCCOC2)n1.Cl.Clc1ccc(Br)cn1
InChIInChI=1S/C36H45F3N4O.C27H33ClN2.C22H31N.C11H15I.C11H17N.C10H16N2O.C5H3BrClN.ClH/c1-3-5-7-10-27-13-17-30(18-14-27)43(31-19-15-28(16-20-31)11-8-6-4-2)32-21-22-33(41-25-32)34(24-35(40)36(37,38)39)42-29-12-9-23-44-26-29;1-3-5-7-9-22-11-15-24(16-12-22)30(26-19-20-27(28)29-21-26)25-17-13-23(14-18-25)10-8-6-4-2;1-3-5-7-9-19-11-15-21(16-12-19)23-22-17-13-20(14-18-22)10-8-6-4-2;2*1-2-3-4-5-10-6-8-11(12)9-7-10;1-8-6-9(2)12(11-8)10-4-3-5-13-7-10;6-4-1-2-5(7)8-3-4;/h13-22,24-25,29H,3-12,23,26,40H2,1-2H3;11-21H,3-10H2,1-2H3;11-18,23H,3-10H2,1-2H3;6-9H,2-5H2,1H3;6-9H,2-5,12H2,1H3;6,10H,3-5,7H2,1-2H3;1-3H;1H/b35-24?,42-34+;;;;;;;
InChIKeyVQWUDWQSNYTCNJ-DCABOCBJSA-N
XLogP36.75
TPSA157.86 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds44
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002183.87
LogP ≤ 536.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride with MolForge

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Related Compounds

5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;6-[1-(oxan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride
CID 162060147

Frequently Asked Questions

What is the IUPAC name of 6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride?
The IUPAC name of 6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride (CID 158486189) is 6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride.
What is the SMILES notation for 6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride?
The canonical SMILES for 6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride is CCCCCc1ccc(I)cc1.CCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccc(/C(C=C(N)C(F)(F)F)=N/C3CCCOC3)nc2)cc1.CCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccc(Cl)nc2)cc1.CCCCCc1ccc(N)cc1.CCCCCc1ccc(Nc2ccc(CCCCC)cc2)cc1.Cc1cc(C)n(C2CCCOC2)n1.Cl.Clc1ccc(Br)cn1.
What is the InChIKey of 6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride?
The InChIKey is VQWUDWQSNYTCNJ-DCABOCBJSA-N. The full InChI is InChI=1S/C36H45F3N4O.C27H33ClN2.C22H31N.C11H15I.C11H17N.C10H16N2O.C5H3BrClN.ClH/c1-3-5-7-10-27-13-17-30(18-14-27)43(31-19-15-28(16-20-31)11-8-6-4-2)32-21-22-33(41-25-32)34(24-35(40)36(37,38)39)42-29-12-9-23-44-26-29;1-3-5-7-9-22-11-15-24(16-12-22)30(26-19-20-27(28)29-21-26)25-17-13-23(14-18-25)10-8-6-4-2;1-3-5-7-9-19-11-15-21(16-12-19)23-22-17-13-20(14-18-22)10-8-6-4-2;2*1-2-3-4-5-10-6-8-11(12)9-7-10;1-8-6-9(2)12(11-8)10-4-3-5-13-7-10;6-4-1-2-5(7)8-3-4;/h13-22,24-25,29H,3-12,23,26,40H2,1-2H3;11-21H,3-10H2,1-2H3;11-18,23H,3-10H2,1-2H3;6-9H,2-5H2,1H3;6-9H,2-5,12H2,1H3;6,10H,3-5,7H2,1-2H3;1-3H;1H/b35-24?,42-34+;;;;;;;.
What are the key properties of 6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride?
6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride has a molecular weight of 2183.87 g/mol, XLogP of 36.75, 44 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(oxan-3-yl)carbonimidoyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;5-bromo-2-chloropyridine;6-chloro-N,N-bis(4-pentylphenyl)pyridin-3-amine;3,5-dimethyl-1-(oxan-3-yl)pyrazole;1-iodo-4-pentylbenzene;4-pentylaniline;4-pentyl-N-(4-pentylphenyl)aniline;hydrochloride is sourced from PubChem (CID 158486189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).