[(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium

C18H26N2O4+2 — CID 8637015

IUPAC[(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium
SMILESCOC(=O)c1ccc(-c2ccc(C[NH2+]CC[NH2+]C[C@@H](C)O)o2)cc1
InChIInChI=1S/C18H24N2O4/c1-13(21)11-19-9-10-20-12-16-7-8-17(24-16)14-3-5-15(6-4-14)18(22)23-2/h3-8,13,19-21H,9-12H2,1-2H3/p+2/t13-/m1/s1
InChIKeyJCBYQZGVQOOETB-CYBMUJFWSA-P
MW334.42 g/mol
LogP-0.26
Rot. Bonds9

About [(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium

[(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium (PubChem CID 8637015) has the molecular formula C18H26N2O4+2 and a molecular weight of 334.42 g/mol. Its IUPAC name is [(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium.

Molecular Properties

Compound Name[(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium
PubChem CID8637015
Molecular FormulaC18H26N2O4+2
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name[(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium
SMILESCOC(=O)c1ccc(-c2ccc(C[NH2+]CC[NH2+]C[C@@H](C)O)o2)cc1
InChIInChI=1S/C18H24N2O4/c1-13(21)11-19-9-10-20-12-16-7-8-17(24-16)14-3-5-15(6-4-14)18(22)23-2/h3-8,13,19-21H,9-12H2,1-2H3/p+2/t13-/m1/s1
InChIKeyJCBYQZGVQOOETB-CYBMUJFWSA-P
XLogP-0.26
TPSA92.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium with MolForge

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Related Compounds

[5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium
CID 7425197
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
CID 8636670
[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8636896
(2-chlorophenyl)methyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8636553
methyl 4-(5-propan-2-ylfuran-2-yl)benzoate
CID 155632242
1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8636389
methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate
CID 8636505
methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate
CID 8636916
methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8617227
methyl 4-(5-methylfuran-2-yl)benzoate
CID 5219873
methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
CID 17332913

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium?
The IUPAC name of [(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium (CID 8637015) is [(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium.
What is the SMILES notation for [(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium?
The canonical SMILES for [(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium is COC(=O)c1ccc(-c2ccc(C[NH2+]CC[NH2+]C[C@@H](C)O)o2)cc1.
What is the InChIKey of [(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium?
The InChIKey is JCBYQZGVQOOETB-CYBMUJFWSA-P. The full InChI is InChI=1S/C18H24N2O4/c1-13(21)11-19-9-10-20-12-16-7-8-17(24-16)14-3-5-15(6-4-14)18(22)23-2/h3-8,13,19-21H,9-12H2,1-2H3/p+2/t13-/m1/s1.
What are the key properties of [(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium?
[(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium has a molecular weight of 334.42 g/mol, XLogP of -0.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium is sourced from PubChem (CID 8637015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).