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

C25H36NO3+ — CID 7076927

IUPAC[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@H](c2ccc(OC)cc2)[C@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C25H35NO3/c1-25(2)17-21(14-16-29-25)24(20-7-11-23(28-4)12-8-20)13-15-26-18-19-5-9-22(27-3)10-6-19/h5-12,21,24,26H,13-18H2,1-4H3/p+1/t21-,24+/m0/s1
InChIKeyUVKDIUMGVALWFS-XUZZJYLKSA-O
MW398.57 g/mol
LogP4.15
Rot. Bonds9

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

[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium (PubChem CID 7076927) has the molecular formula C25H36NO3+ and a molecular weight of 398.57 g/mol. Its IUPAC name is [(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
PubChem CID7076927
Molecular FormulaC25H36NO3+
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@H](c2ccc(OC)cc2)[C@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C25H35NO3/c1-25(2)17-21(14-16-29-25)24(20-7-11-23(28-4)12-8-20)13-15-26-18-19-5-9-22(27-3)10-6-19/h5-12,21,24,26H,13-18H2,1-4H3/p+1/t21-,24+/m0/s1
InChIKeyUVKDIUMGVALWFS-XUZZJYLKSA-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'}

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Related Compounds

[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077030
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077135
(3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
CID 2172948
3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 52993436
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 7076924
[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium
CID 2028697
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 7077029
(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078963
(3R)-N-benzyl-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078961
2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium
CID 4265463
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine
CID 7678361
4-[[[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 7069303

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium?
The IUPAC name of [(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium (CID 7076927) is [(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium?
The canonical SMILES for [(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium is COc1ccc(C[NH2+]CC[C@H](c2ccc(OC)cc2)[C@H]2CCOC(C)(C)C2)cc1.
What is the InChIKey of [(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium?
The InChIKey is UVKDIUMGVALWFS-XUZZJYLKSA-O. The full InChI is InChI=1S/C25H35NO3/c1-25(2)17-21(14-16-29-25)24(20-7-11-23(28-4)12-8-20)13-15-26-18-19-5-9-22(27-3)10-6-19/h5-12,21,24,26H,13-18H2,1-4H3/p+1/t21-,24+/m0/s1.
What are the key properties of [(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium?
[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-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 [(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 7076927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).