(2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride

C12H16ClN3O — CID 169189927

IUPAC(2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride
SMILES[H]/N=C(Cl)/C(C)=C(C)\C(N)=C(O)/C(C=C)=C/N=C
InChIInChI=1S/C12H16ClN3O/c1-5-9(6-16-4)11(17)10(14)7(2)8(3)12(13)15/h5-6,15,17H,1,4,14H2,2-3H3/b8-7-,9-6+,11-10+,15-12-
InChIKeyVJYWPOLFKNVSGW-OUHHUVQKSA-N
MW253.73 g/mol
LogP3.04
Rot. Bonds5

About (2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride

(2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride (PubChem CID 169189927) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is (2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride.

Molecular Properties

Compound Name(2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride
PubChem CID169189927
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name(2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride
SMILES[H]/N=C(Cl)/C(C)=C(C)\C(N)=C(O)/C(C=C)=C/N=C
InChIInChI=1S/C12H16ClN3O/c1-5-9(6-16-4)11(17)10(14)7(2)8(3)12(13)15/h5-6,15,17H,1,4,14H2,2-3H3/b8-7-,9-6+,11-10+,15-12-
InChIKeyVJYWPOLFKNVSGW-OUHHUVQKSA-N
XLogP3.04
TPSA82.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-ethenylbut-2-enimidoyl chloride
CID 163959040
(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-amine
CID 138700894
(2E)-2-ethenyl-4-hydroxypenta-2,4-dienimidamide
CID 142200676
ethane;(Z)-2-methyl-N'-methylideneprop-2-ene-1,3-diimine
CID 144508821
N-[(1Z,3E)-2-ethenyl-3-(methylideneamino)penta-1,3-dienyl]methanimine
CID 130351407
(2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid
CID 123481340
(1E)-1-(methylideneamino)buta-1,3-dien-2-ol
CID 143277804
(3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one
CID 169189998
(3E)-3-ethenyl-5-methylhexa-3,5-dien-2-imine
CID 143846998
3-ethenyl-5-methylhepta-3,5-dien-2-imine
CID 90864895
N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine
CID 170568622
N'-[(Z)-2-chloro-2-(ethanimidoylamino)ethenyl]ethanimidamide
CID 176531946

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride?
The IUPAC name of (2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride (CID 169189927) is (2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride.
What is the SMILES notation for (2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride?
The canonical SMILES for (2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride is [H]/N=C(Cl)/C(C)=C(C)\C(N)=C(O)/C(C=C)=C/N=C.
What is the InChIKey of (2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride?
The InChIKey is VJYWPOLFKNVSGW-OUHHUVQKSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-5-9(6-16-4)11(17)10(14)7(2)8(3)12(13)15/h5-6,15,17H,1,4,14H2,2-3H3/b8-7-,9-6+,11-10+,15-12-.
What are the key properties of (2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride?
(2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride has a molecular weight of 253.73 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride is sourced from PubChem (CID 169189927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).