molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide

C22H32N2O2 — CID 158279595

IUPACmolecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCCCOc2ccc(C(=C)C)cc2)cc1.[H][H].[H][H]
InChIInChI=1S/C22H28N2O2.2H2/c1-17(2)18-7-11-20(12-8-18)25-15-5-3-4-6-16-26-21-13-9-19(10-14-21)22(23)24;;/h7-14H,1,3-6,15-16H2,2H3,(H3,23,24);2*1H
InChIKeyGKAYHSXCORJOJP-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.51
Rot. Bonds11

About molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide

molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide (PubChem CID 158279595) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide.

Molecular Properties

Compound Namemolecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide
PubChem CID158279595
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Namemolecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCCCOc2ccc(C(=C)C)cc2)cc1.[H][H].[H][H]
InChIInChI=1S/C22H28N2O2.2H2/c1-17(2)18-7-11-20(12-8-18)25-15-5-3-4-6-16-26-21-13-9-19(10-14-21)22(23)24;;/h7-14H,1,3-6,15-16H2,2H3,(H3,23,24);2*1H
InChIKeyGKAYHSXCORJOJP-UHFFFAOYSA-N
XLogP5.51
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-octoxybenzenecarboximidamide
CID 3302492
4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide
CID 59159964
4-butoxybenzenecarboximidamide
CID 3015454
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
4-[5-[4-(diaminomethyl)phenoxy]pentoxy]benzenecarboximidamide
CID 146331992
4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]benzenecarboximidamide
CID 142589404
4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide
CID 139715205

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide?
The IUPAC name of molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide (CID 158279595) is molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide.
What is the SMILES notation for molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide?
The canonical SMILES for molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCCCCOc2ccc(C(=C)C)cc2)cc1.[H][H].[H][H].
What is the InChIKey of molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide?
The InChIKey is GKAYHSXCORJOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.2H2/c1-17(2)18-7-11-20(12-8-18)25-15-5-3-4-6-16-26-21-13-9-19(10-14-21)22(23)24;;/h7-14H,1,3-6,15-16H2,2H3,(H3,23,24);2*1H.
What are the key properties of molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide?
molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide has a molecular weight of 356.51 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide is sourced from PubChem (CID 158279595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).