N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid

C34H49NO6S — CID 19957672

IUPACN-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid
SMILESCOc1c(C)c(C)c(OC(C)C)c(C)c1CN(C)CCOc1cc(C)ccc1C(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H41NO3.C7H8O3S/c1-17(2)23-12-11-19(5)15-25(23)30-14-13-28(9)16-24-22(8)26(31-18(3)4)20(6)21(7)27(24)29-10;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,15,17-18H,13-14,16H2,1-10H3;2-5H,1H3,(H,8,9,10)
InChIKeyHCFIHLSITANSCR-UHFFFAOYSA-N
MW599.83 g/mol
LogP7.59
Rot. Bonds11

About N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid

N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid (PubChem CID 19957672) has the molecular formula C34H49NO6S and a molecular weight of 599.83 g/mol. Its IUPAC name is N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid
PubChem CID19957672
Molecular FormulaC34H49NO6S
Molecular Weight599.83 g/mol
Exact Mass599.33
IUPAC NameN-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid
SMILESCOc1c(C)c(C)c(OC(C)C)c(C)c1CN(C)CCOc1cc(C)ccc1C(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H41NO3.C7H8O3S/c1-17(2)23-12-11-19(5)15-25(23)30-14-13-28(9)16-24-22(8)26(31-18(3)4)20(6)21(7)27(24)29-10;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,15,17-18H,13-14,16H2,1-10H3;2-5H,1H3,(H,8,9,10)
InChIKeyHCFIHLSITANSCR-UHFFFAOYSA-N
XLogP7.59
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.83
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid with MolForge

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Related Compounds

CID 138397797
CID 138397797
CID 2766322
CID 2766322
CID 129812181
CID 129812181
CID 129834845
CID 129834845
CID 129834863
CID 129834863
CID 19957673
CID 19957673
CID 19957685
CID 19957685
CID 19957692
CID 19957692
CID 19957705
CID 19957705
CID 57004793
CID 57004793
CID 57079205
CID 57079205
CID 87446751
CID 87446751

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid?
The IUPAC name of N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid (CID 19957672) is N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid?
The canonical SMILES for N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid is COc1c(C)c(C)c(OC(C)C)c(C)c1CN(C)CCOc1cc(C)ccc1C(C)C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid?
The InChIKey is HCFIHLSITANSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO3.C7H8O3S/c1-17(2)23-12-11-19(5)15-25(23)30-14-13-28(9)16-24-22(8)26(31-18(3)4)20(6)21(7)27(24)29-10;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,15,17-18H,13-14,16H2,1-10H3;2-5H,1H3,(H,8,9,10).
What are the key properties of N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid?
N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid has a molecular weight of 599.83 g/mol, XLogP of 7.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 19957672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).