(E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde

C27H32N4O2S — CID 144621895

IUPAC(E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde
SMILESC=C/N=C/C(C)=C/C.CNc1ccc2ccncc2c1.O=Cc1ccc(N2CCOCS2)cc1
InChIInChI=1S/C10H10N2.C10H11NO2S.C7H11N/c1-11-10-3-2-8-4-5-12-7-9(8)6-10;12-7-9-1-3-10(4-2-9)11-5-6-13-8-14-11;1-4-7(3)6-8-5-2/h2-7,11H,1H3;1-4,7H,5-6,8H2;4-6H,2H2,1,3H3/b;;7-4+,8-6+
InChIKeyREZZTJLDDKUART-ASZCVEOFSA-N
MW476.65 g/mol
LogP6.38
Rot. Bonds5

About (E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde

(E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde (PubChem CID 144621895) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is (E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde.

Molecular Properties

Compound Name(E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde
PubChem CID144621895
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC Name(E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde
SMILESC=C/N=C/C(C)=C/C.CNc1ccc2ccncc2c1.O=Cc1ccc(N2CCOCS2)cc1
InChIInChI=1S/C10H10N2.C10H11NO2S.C7H11N/c1-11-10-3-2-8-4-5-12-7-9(8)6-10;12-7-9-1-3-10(4-2-9)11-5-6-13-8-14-11;1-4-7(3)6-8-5-2/h2-7,11H,1H3;1-4,7H,5-6,8H2;4-6H,2H2,1,3H3/b;;7-4+,8-6+
InChIKeyREZZTJLDDKUART-ASZCVEOFSA-N
XLogP6.38
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde
CID 144621243
4-(thiazetidin-2-yl)benzaldehyde
CID 144621391
2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol
CID 144621094
N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde
CID 144621072
methanol;4-(methylamino)benzaldehyde;prop-2-enal
CID 153387610
6-ethenylisoquinoline;N-methyl-4-phenylaniline
CID 162521379
methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate
CID 66747718
4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 88589355
ethane;4-(methylamino)benzaldehyde
CID 90757327
4-(thiazinan-2-yl)benzaldehyde
CID 88600933
1-isoquinolin-7-yl-3-morpholin-4-ylpropan-1-one
CID 71156888
isoquinoline-7-carboxylic acid
CID 18468721

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde?
The IUPAC name of (E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde (CID 144621895) is (E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde.
What is the SMILES notation for (E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde?
The canonical SMILES for (E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde is C=C/N=C/C(C)=C/C.CNc1ccc2ccncc2c1.O=Cc1ccc(N2CCOCS2)cc1.
What is the InChIKey of (E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde?
The InChIKey is REZZTJLDDKUART-ASZCVEOFSA-N. The full InChI is InChI=1S/C10H10N2.C10H11NO2S.C7H11N/c1-11-10-3-2-8-4-5-12-7-9(8)6-10;12-7-9-1-3-10(4-2-9)11-5-6-13-8-14-11;1-4-7(3)6-8-5-2/h2-7,11H,1H3;1-4,7H,5-6,8H2;4-6H,2H2,1,3H3/b;;7-4+,8-6+.
What are the key properties of (E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde?
(E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde has a molecular weight of 476.65 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde is sourced from PubChem (CID 144621895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).