(4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine

C28H35N3 — CID 126607364

IUPAC(4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine
SMILESC=C(N[C@H](CCC)CC(C)/C(C)=N/c1ccccc1C)c1ccnc2ccc(C)cc12
InChIInChI=1S/C28H35N3/c1-7-10-24(18-21(4)22(5)31-27-12-9-8-11-20(27)3)30-23(6)25-15-16-29-28-14-13-19(2)17-26(25)28/h8-9,11-17,21,24,30H,6-7,10,18H2,1-5H3/b31-22+/t21?,24-/m1/s1
InChIKeyMXMBVRNAAGNNGR-QARGDVPISA-N
MW413.61 g/mol
LogP7.40
Rot. Bonds9

About (4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine

(4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine (PubChem CID 126607364) has the molecular formula C28H35N3 and a molecular weight of 413.61 g/mol. Its IUPAC name is (4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine.

Molecular Properties

Compound Name(4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine
PubChem CID126607364
Molecular FormulaC28H35N3
Molecular Weight413.61 g/mol
Exact Mass413.28
IUPAC Name(4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine
SMILESC=C(N[C@H](CCC)CC(C)/C(C)=N/c1ccccc1C)c1ccnc2ccc(C)cc12
InChIInChI=1S/C28H35N3/c1-7-10-24(18-21(4)22(5)31-27-12-9-8-11-20(27)3)30-23(6)25-15-16-29-28-14-13-19(2)17-26(25)28/h8-9,11-17,21,24,30H,6-7,10,18H2,1-5H3/b31-22+/t21?,24-/m1/s1
InChIKeyMXMBVRNAAGNNGR-QARGDVPISA-N
XLogP7.40
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine?
The IUPAC name of (4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine (CID 126607364) is (4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine.
What is the SMILES notation for (4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine?
The canonical SMILES for (4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine is C=C(N[C@H](CCC)CC(C)/C(C)=N/c1ccccc1C)c1ccnc2ccc(C)cc12.
What is the InChIKey of (4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine?
The InChIKey is MXMBVRNAAGNNGR-QARGDVPISA-N. The full InChI is InChI=1S/C28H35N3/c1-7-10-24(18-21(4)22(5)31-27-12-9-8-11-20(27)3)30-23(6)25-15-16-29-28-14-13-19(2)17-26(25)28/h8-9,11-17,21,24,30H,6-7,10,18H2,1-5H3/b31-22+/t21?,24-/m1/s1.
What are the key properties of (4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine?
(4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine has a molecular weight of 413.61 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-methyl-7-(2-methylphenyl)imino-N-[1-(6-methylquinolin-4-yl)ethenyl]octan-4-amine is sourced from PubChem (CID 126607364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).