[[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium

C12H16N5O+ — CID 140931974

IUPAC[[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium
SMILESC=Cc1cc(C)cc(C=N/N=C(\N)N[NH+]=C)c1O
InChIInChI=1S/C12H15N5O/c1-4-9-5-8(2)6-10(11(9)18)7-15-17-12(13)16-14-3/h4-7,18H,1,3H2,2H3,(H3,13,16,17)/p+1
InChIKeyDTWJONMLNIOJSF-UHFFFAOYSA-O
MW246.29 g/mol
LogP-0.72
Rot. Bonds4

About [[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium

[[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium (PubChem CID 140931974) has the molecular formula C12H16N5O+ and a molecular weight of 246.29 g/mol. Its IUPAC name is [[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium.

Molecular Properties

Compound Name[[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium
PubChem CID140931974
Molecular FormulaC12H16N5O+
Molecular Weight246.29 g/mol
Exact Mass246.13
IUPAC Name[[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium
SMILESC=Cc1cc(C)cc(C=N/N=C(\N)N[NH+]=C)c1O
InChIInChI=1S/C12H15N5O/c1-4-9-5-8(2)6-10(11(9)18)7-15-17-12(13)16-14-3/h4-7,18H,1,3H2,2H3,(H3,13,16,17)/p+1
InChIKeyDTWJONMLNIOJSF-UHFFFAOYSA-O
XLogP-0.72
TPSA96.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-ethenyl-4-methylphenol
CID 177021092
[(Z)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea
CID 135851665
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 135435056
1-hydroxy-2-[(E)-(2-methylphenyl)methylideneamino]guanidine
CID 172962285
2-[(2-hydroxy-3-methoxy-4,5-dimethylphenyl)methylideneamino]guanidine
CID 168590500
N-[(Z)-[3-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]furan-2-carboxamide
CID 135816538
1-hydroxy-2-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]guanidine
CID 135503417
N-[[3-[(E)-(acetylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]acetamide
CID 135601217
1-hydroxy-2-[(2-hydroxyphenyl)methylideneamino]guanidine
CID 142114039
2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde
CID 137203329
1,2-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]guanidine
CID 172918115
1,2-bis[(E)-(2-methylphenyl)methylideneamino]guanidine
CID 118931056

Frequently Asked Questions

What is the IUPAC name of [[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium?
The IUPAC name of [[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium (CID 140931974) is [[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium.
What is the SMILES notation for [[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium?
The canonical SMILES for [[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium is C=Cc1cc(C)cc(C=N/N=C(\N)N[NH+]=C)c1O.
What is the InChIKey of [[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium?
The InChIKey is DTWJONMLNIOJSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N5O/c1-4-9-5-8(2)6-10(11(9)18)7-15-17-12(13)16-14-3/h4-7,18H,1,3H2,2H3,(H3,13,16,17)/p+1.
What are the key properties of [[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium?
[[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium has a molecular weight of 246.29 g/mol, XLogP of -0.72, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-N'-[(3-ethenyl-2-hydroxy-5-methylphenyl)methylideneamino]carbamimidoyl]amino]-methylideneazanium is sourced from PubChem (CID 140931974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).