[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium

C25H36NO3+ — CID 7077135

IUPAC[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@@H](c2ccccc2OC)[C@@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C25H35NO3/c1-25(2)17-20(14-16-29-25)22(23-7-5-6-8-24(23)28-4)13-15-26-18-19-9-11-21(27-3)12-10-19/h5-12,20,22,26H,13-18H2,1-4H3/p+1/t20-,22-/m1/s1
InChIKeyDBOUKUPGIYVACZ-IFMALSPDSA-O
MW398.57 g/mol
LogP4.15
Rot. Bonds9

About [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium

[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium (PubChem CID 7077135) has the molecular formula C25H36NO3+ and a molecular weight of 398.57 g/mol. Its IUPAC name is [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
PubChem CID7077135
Molecular FormulaC25H36NO3+
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@@H](c2ccccc2OC)[C@@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C25H35NO3/c1-25(2)17-20(14-16-29-25)22(23-7-5-6-8-24(23)28-4)13-15-26-18-19-9-11-21(27-3)12-10-19/h5-12,20,22,26H,13-18H2,1-4H3/p+1/t20-,22-/m1/s1
InChIKeyDBOUKUPGIYVACZ-IFMALSPDSA-O
XLogP4.15
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium with MolForge

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Related Compounds

[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077030
[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7076927
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1119799
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine
CID 7076977
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propan-1-amine
CID 7077766
(3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
CID 2172948
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile
CID 877824
[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium
CID 2028697
4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 7069325
2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium
CID 4265463
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 7077029
2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol
CID 3610492

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium?
The IUPAC name of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium (CID 7077135) is [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium?
The canonical SMILES for [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium is COc1ccc(C[NH2+]CC[C@@H](c2ccccc2OC)[C@@H]2CCOC(C)(C)C2)cc1.
What is the InChIKey of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium?
The InChIKey is DBOUKUPGIYVACZ-IFMALSPDSA-O. The full InChI is InChI=1S/C25H35NO3/c1-25(2)17-20(14-16-29-25)22(23-7-5-6-8-24(23)28-4)13-15-26-18-19-9-11-21(27-3)12-10-19/h5-12,20,22,26H,13-18H2,1-4H3/p+1/t20-,22-/m1/s1.
What are the key properties of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium?
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium has a molecular weight of 398.57 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 7077135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).