formaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one

C33H42F3N3O3 — CID 142967233

IUPACformaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESC=CC/C=C\C=C/CCN(C)CCCN.C=O.C=O.Cc1ccc(Cc2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)cc1
InChIInChI=1S/C18H14F3NO.C13H24N2.2CH2O/c1-11-2-4-12(5-3-11)8-13-6-7-16-14(9-13)15(18(19,20)21)10-17(23)22-16;1-3-4-5-6-7-8-9-12-15(2)13-10-11-14;2*1-2/h2-7,9-10H,8H2,1H3,(H,22,23);3,5-8H,1,4,9-14H2,2H3;2*1H2/b;6-5-,8-7-;;
InChIKeyDAQNZNNWQJDDMP-ABRBDCJCSA-N
MW585.71 g/mol
LogP6.42
Rot. Bonds11

About formaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one

formaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 142967233) has the molecular formula C33H42F3N3O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is formaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Nameformaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID142967233
Molecular FormulaC33H42F3N3O3
Molecular Weight585.71 g/mol
Exact Mass585.32
IUPAC Nameformaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESC=CC/C=C\C=C/CCN(C)CCCN.C=O.C=O.Cc1ccc(Cc2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)cc1
InChIInChI=1S/C18H14F3NO.C13H24N2.2CH2O/c1-11-2-4-12(5-3-11)8-13-6-7-16-14(9-13)15(18(19,20)21)10-17(23)22-16;1-3-4-5-6-7-8-9-12-15(2)13-10-11-14;2*1-2/h2-7,9-10H,8H2,1H3,(H,22,23);3,5-8H,1,4,9-14H2,2H3;2*1H2/b;6-5-,8-7-;;
InChIKeyDAQNZNNWQJDDMP-ABRBDCJCSA-N
XLogP6.42
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of formaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 142967233) is formaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for formaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for formaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one is C=CC/C=C\C=C/CCN(C)CCCN.C=O.C=O.Cc1ccc(Cc2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)cc1.
What is the InChIKey of formaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is DAQNZNNWQJDDMP-ABRBDCJCSA-N. The full InChI is InChI=1S/C18H14F3NO.C13H24N2.2CH2O/c1-11-2-4-12(5-3-11)8-13-6-7-16-14(9-13)15(18(19,20)21)10-17(23)22-16;1-3-4-5-6-7-8-9-12-15(2)13-10-11-14;2*1-2/h2-7,9-10H,8H2,1H3,(H,22,23);3,5-8H,1,4,9-14H2,2H3;2*1H2/b;6-5-,8-7-;;.
What are the key properties of formaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one?
formaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 585.71 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 142967233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).