N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid

C46H60N2O2 — CID 161270562

IUPACN-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid
SMILESC.C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CC2(C)C.CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C)cn1
InChIInChI=1S/C23H26O2.C22H30N2.CH4/c1-14-11-19-20(23(5,6)13-22(19,3)4)12-18(14)15(2)16-7-9-17(10-8-16)21(24)25;1-7-24(20-11-8-16(2)15-23-20)17-9-10-18-19(14-17)22(5,6)13-12-21(18,3)4;/h7-12H,2,13H2,1,3-6H3,(H,24,25);8-11,14-15H,7,12-13H2,1-6H3;1H4
InChIKeyVDTGJLYKJWEQII-UHFFFAOYSA-N
MW673.00 g/mol
LogP12.25
Rot. Bonds6

About N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid

N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid (PubChem CID 161270562) has the molecular formula C46H60N2O2 and a molecular weight of 673.00 g/mol. Its IUPAC name is N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid.

Molecular Properties

Compound NameN-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid
PubChem CID161270562
Molecular FormulaC46H60N2O2
Molecular Weight673.00 g/mol
Exact Mass672.47
IUPAC NameN-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid
SMILESC.C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CC2(C)C.CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C)cn1
InChIInChI=1S/C23H26O2.C22H30N2.CH4/c1-14-11-19-20(23(5,6)13-22(19,3)4)12-18(14)15(2)16-7-9-17(10-8-16)21(24)25;1-7-24(20-11-8-16(2)15-23-20)17-9-10-18-19(14-17)22(5,6)13-12-21(18,3)4;/h7-12H,2,13H2,1,3-6H3,(H,24,25);8-11,14-15H,7,12-13H2,1-6H3;1H4
InChIKeyVDTGJLYKJWEQII-UHFFFAOYSA-N
XLogP12.25
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.00
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid?
The IUPAC name of N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid (CID 161270562) is N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid.
What is the SMILES notation for N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid?
The canonical SMILES for N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid is C.C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CC2(C)C.CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C)cn1.
What is the InChIKey of N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid?
The InChIKey is VDTGJLYKJWEQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O2.C22H30N2.CH4/c1-14-11-19-20(23(5,6)13-22(19,3)4)12-18(14)15(2)16-7-9-17(10-8-16)21(24)25;1-7-24(20-11-8-16(2)15-23-20)17-9-10-18-19(14-17)22(5,6)13-12-21(18,3)4;/h7-12H,2,13H2,1,3-6H3,(H,24,25);8-11,14-15H,7,12-13H2,1-6H3;1H4.
What are the key properties of N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid?
N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid has a molecular weight of 673.00 g/mol, XLogP of 12.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid is sourced from PubChem (CID 161270562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).