N'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride

C24H33ClN2O — CID 44522823

IUPACN'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride
SMILESCCCCCCOc1ccc(/C(N)=N/Cc2ccccc2)c2c1CCCC2.Cl
InChIInChI=1S/C24H32N2O.ClH/c1-2-3-4-10-17-27-23-16-15-22(20-13-8-9-14-21(20)23)24(25)26-18-19-11-6-5-7-12-19;/h5-7,11-12,15-16H,2-4,8-10,13-14,17-18H2,1H3,(H2,25,26);1H
InChIKeyYJZZWZKBXRFMDD-UHFFFAOYSA-N
MW400.99 g/mol
LogP5.85
Rot. Bonds9

About N'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride

N'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride (PubChem CID 44522823) has the molecular formula C24H33ClN2O and a molecular weight of 400.99 g/mol. Its IUPAC name is N'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride
PubChem CID44522823
Molecular FormulaC24H33ClN2O
Molecular Weight400.99 g/mol
Exact Mass400.23
IUPAC NameN'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride
SMILESCCCCCCOc1ccc(/C(N)=N/Cc2ccccc2)c2c1CCCC2.Cl
InChIInChI=1S/C24H32N2O.ClH/c1-2-3-4-10-17-27-23-16-15-22(20-13-8-9-14-21(20)23)24(25)26-18-19-11-6-5-7-12-19;/h5-7,11-12,15-16H,2-4,8-10,13-14,17-18H2,1H3,(H2,25,26);1H
InChIKeyYJZZWZKBXRFMDD-UHFFFAOYSA-N
XLogP5.85
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.99
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride?
The IUPAC name of N'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride (CID 44522823) is N'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride.
What is the SMILES notation for N'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride?
The canonical SMILES for N'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride is CCCCCCOc1ccc(/C(N)=N/Cc2ccccc2)c2c1CCCC2.Cl.
What is the InChIKey of N'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride?
The InChIKey is YJZZWZKBXRFMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O.ClH/c1-2-3-4-10-17-27-23-16-15-22(20-13-8-9-14-21(20)23)24(25)26-18-19-11-6-5-7-12-19;/h5-7,11-12,15-16H,2-4,8-10,13-14,17-18H2,1H3,(H2,25,26);1H.
What are the key properties of N'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride?
N'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride has a molecular weight of 400.99 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-4-hexoxy-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride is sourced from PubChem (CID 44522823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).