4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde

C33H45ClN4O4S — CID 144621772

IUPAC4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde
SMILESC=Nc1ccccc1/C=N/Cc1cc(NC)ccc1Cl.CC.CCCOCC.O=Cc1ccc(N2COCCS2=O)cc1
InChIInChI=1S/C16H16ClN3.C10H11NO3S.C5H12O.C2H6/c1-18-14-7-8-15(17)13(9-14)11-20-10-12-5-3-4-6-16(12)19-2;12-7-9-1-3-10(4-2-9)11-8-14-5-6-15(11)13;1-3-5-6-4-2;1-2/h3-10,18H,2,11H2,1H3;1-4,7H,5-6,8H2;3-5H2,1-2H3;1-2H3/b20-10+;;;
InChIKeyJNMWUCFWSFUHCG-UMUBBOJSSA-N
MW629.27 g/mol
LogP7.75
Rot. Bonds10

About 4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde

4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde (PubChem CID 144621772) has the molecular formula C33H45ClN4O4S and a molecular weight of 629.27 g/mol. Its IUPAC name is 4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde.

Molecular Properties

Compound Name4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde
PubChem CID144621772
Molecular FormulaC33H45ClN4O4S
Molecular Weight629.27 g/mol
Exact Mass628.29
IUPAC Name4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde
SMILESC=Nc1ccccc1/C=N/Cc1cc(NC)ccc1Cl.CC.CCCOCC.O=Cc1ccc(N2COCCS2=O)cc1
InChIInChI=1S/C16H16ClN3.C10H11NO3S.C5H12O.C2H6/c1-18-14-7-8-15(17)13(9-14)11-20-10-12-5-3-4-6-16(12)19-2;12-7-9-1-3-10(4-2-9)11-8-14-5-6-15(11)13;1-3-5-6-4-2;1-2/h3-10,18H,2,11H2,1H3;1-4,7H,5-6,8H2;3-5H2,1-2H3;1-2H3/b20-10+;;;
InChIKeyJNMWUCFWSFUHCG-UMUBBOJSSA-N
XLogP7.75
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.27
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline
CID 144621773
butane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide
CID 144621179
ethane;4-(methylamino)benzaldehyde
CID 90757327
2-ethoxy-N-(4-formylphenyl)ethanesulfonamide
CID 106912887
3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline
CID 110505389
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-propoxybenzamide
CID 4931391
3-chloro-2-(3-ethoxypropoxy)benzaldehyde
CID 112611490
N-[(2-chlorophenyl)methoxy]-1-(4-morpholin-4-ylphenyl)methanimine
CID 78766659
2-butylbenzaldehyde;terephthalaldehyde
CID 174801051
3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506546
3,4-dichloro-N-methylaniline;formaldehyde
CID 153392117
3-chloro-N-(5-formyl-2-propoxyphenyl)benzamide
CID 94763029

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde?
The IUPAC name of 4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde (CID 144621772) is 4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde.
What is the SMILES notation for 4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde?
The canonical SMILES for 4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde is C=Nc1ccccc1/C=N/Cc1cc(NC)ccc1Cl.CC.CCCOCC.O=Cc1ccc(N2COCCS2=O)cc1.
What is the InChIKey of 4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde?
The InChIKey is JNMWUCFWSFUHCG-UMUBBOJSSA-N. The full InChI is InChI=1S/C16H16ClN3.C10H11NO3S.C5H12O.C2H6/c1-18-14-7-8-15(17)13(9-14)11-20-10-12-5-3-4-6-16(12)19-2;12-7-9-1-3-10(4-2-9)11-8-14-5-6-15(11)13;1-3-5-6-4-2;1-2/h3-10,18H,2,11H2,1H3;1-4,7H,5-6,8H2;3-5H2,1-2H3;1-2H3/b20-10+;;;.
What are the key properties of 4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde?
4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde has a molecular weight of 629.27 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde is sourced from PubChem (CID 144621772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).