[(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium

C18H32N2O2+2 — CID 7014219

IUPAC[(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium
SMILESCOc1ccc(CC[C@H](C)[NH2+]CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C18H30N2O2/c1-16(4-5-17-6-8-18(21-2)9-7-17)19-10-3-11-20-12-14-22-15-13-20/h6-9,16,19H,3-5,10-15H2,1-2H3/p+2/t16-/m0/s1
InChIKeyCFEDHAYTUYQKJQ-INIZCTEOSA-P
MW308.47 g/mol
LogP-0.12
Rot. Bonds9

About [(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium

[(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium (PubChem CID 7014219) has the molecular formula C18H32N2O2+2 and a molecular weight of 308.47 g/mol. Its IUPAC name is [(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium.

Molecular Properties

Compound Name[(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium
PubChem CID7014219
Molecular FormulaC18H32N2O2+2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name[(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium
SMILESCOc1ccc(CC[C@H](C)[NH2+]CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C18H30N2O2/c1-16(4-5-17-6-8-18(21-2)9-7-17)19-10-3-11-20-12-14-22-15-13-20/h6-9,16,19H,3-5,10-15H2,1-2H3/p+2/t16-/m0/s1
InChIKeyCFEDHAYTUYQKJQ-INIZCTEOSA-P
XLogP-0.12
TPSA39.51 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

13-[(4-methoxyphenyl)methyl]-1,4,7,10-tetraoxa-13-azoniacyclopentadecane
CID 7065404
4-[4-(4-methoxyphenyl)butan-2-yl]morpholine
CID 2846261
4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one
CID 7379640
1-morpholin-4-ium-4-ylpropan-2-yl 2-(4-methoxyphenyl)acetate
CID 5204807
1-(3,4-dimethylpentyl)-4-methoxybenzene
CID 90900770
4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine
CID 61020032
1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride
CID 110185118
4-(4-methoxyphenyl)-N-[(4-methyloxan-4-yl)methyl]butan-2-amine
CID 103903361
(E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide
CID 6998532
2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride
CID 110184690
(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
CID 7107871
4-(4-methoxyphenyl)-N-methyl-1-(oxan-4-yl)butan-2-amine
CID 115846590

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium?
The IUPAC name of [(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium (CID 7014219) is [(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium.
What is the SMILES notation for [(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium?
The canonical SMILES for [(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium is COc1ccc(CC[C@H](C)[NH2+]CCC[NH+]2CCOCC2)cc1.
What is the InChIKey of [(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium?
The InChIKey is CFEDHAYTUYQKJQ-INIZCTEOSA-P. The full InChI is InChI=1S/C18H30N2O2/c1-16(4-5-17-6-8-18(21-2)9-7-17)19-10-3-11-20-12-14-22-15-13-20/h6-9,16,19H,3-5,10-15H2,1-2H3/p+2/t16-/m0/s1.
What are the key properties of [(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium?
[(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium has a molecular weight of 308.47 g/mol, XLogP of -0.12, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(4-methoxyphenyl)butan-2-yl]-(3-morpholin-4-ium-4-ylpropyl)azanium is sourced from PubChem (CID 7014219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).