5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline

C33H43IN2 — CID 145429241

IUPAC5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline
SMILESC=C(C)c1ccc(C2=CC[C@]3(C)CN(/C(=I/C)c4ccc(C)c(NC(C)C)c4)CC=C3C2(C)C)cc1
InChIInChI=1S/C33H43IN2/c1-22(2)25-12-14-26(15-13-25)28-16-18-33(8)21-36(19-17-30(33)32(28,6)7)31(34-9)27-11-10-24(5)29(20-27)35-23(3)4/h10-17,20,23,35H,1,18-19,21H2,2-9H3/t33-/m1/s1
InChIKeyAWIHHQIYSJMXIJ-MGBGTMOVSA-N
MW594.63 g/mol
LogP8.69
Rot. Bonds6

About 5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline

5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline (PubChem CID 145429241) has the molecular formula C33H43IN2 and a molecular weight of 594.63 g/mol. Its IUPAC name is 5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline.

Molecular Properties

Compound Name5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline
PubChem CID145429241
Molecular FormulaC33H43IN2
Molecular Weight594.63 g/mol
Exact Mass594.25
IUPAC Name5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline
SMILESC=C(C)c1ccc(C2=CC[C@]3(C)CN(/C(=I/C)c4ccc(C)c(NC(C)C)c4)CC=C3C2(C)C)cc1
InChIInChI=1S/C33H43IN2/c1-22(2)25-12-14-26(15-13-25)28-16-18-33(8)21-36(19-17-30(33)32(28,6)7)31(34-9)27-11-10-24(5)29(20-27)35-23(3)4/h10-17,20,23,35H,1,18-19,21H2,2-9H3/t33-/m1/s1
InChIKeyAWIHHQIYSJMXIJ-MGBGTMOVSA-N
XLogP8.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline?
The IUPAC name of 5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline (CID 145429241) is 5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline.
What is the SMILES notation for 5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline?
The canonical SMILES for 5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline is C=C(C)c1ccc(C2=CC[C@]3(C)CN(/C(=I/C)c4ccc(C)c(NC(C)C)c4)CC=C3C2(C)C)cc1.
What is the InChIKey of 5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline?
The InChIKey is AWIHHQIYSJMXIJ-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H43IN2/c1-22(2)25-12-14-26(15-13-25)28-16-18-33(8)21-36(19-17-30(33)32(28,6)7)31(34-9)27-11-10-24(5)29(20-27)35-23(3)4/h10-17,20,23,35H,1,18-19,21H2,2-9H3/t33-/m1/s1.
What are the key properties of 5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline?
5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline has a molecular weight of 594.63 g/mol, XLogP of 8.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(8aS)-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinolin-2-yl]-(methyl-λ3-iodanylidene)methyl]-2-methyl-N-propan-2-ylaniline is sourced from PubChem (CID 145429241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).