3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium

C21H38N2O+2 — CID 7644088

IUPAC3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium
SMILESC[NH+](C)CCC[NH2+]CC[C@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C21H36N2O/c1-21(2)17-19(12-16-24-21)20(18-9-6-5-7-10-18)11-14-22-13-8-15-23(3)4/h5-7,9-10,19-20,22H,8,11-17H2,1-4H3/p+2/t19-,20-/m1/s1
InChIKeyGRUUTXSLUORAFV-WOJBJXKFSA-P
MW334.55 g/mol
LogP1.46
Rot. Bonds9

About 3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium

3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium (PubChem CID 7644088) has the molecular formula C21H38N2O+2 and a molecular weight of 334.55 g/mol. Its IUPAC name is 3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium
PubChem CID7644088
Molecular FormulaC21H38N2O+2
Molecular Weight334.55 g/mol
Exact Mass334.30
IUPAC Name3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium
SMILESC[NH+](C)CCC[NH2+]CC[C@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C21H36N2O/c1-21(2)17-19(12-16-24-21)20(18-9-6-5-7-10-18)11-14-22-13-8-15-23(3)4/h5-7,9-10,19-20,22H,8,11-17H2,1-4H3/p+2/t19-,20-/m1/s1
InChIKeyGRUUTXSLUORAFV-WOJBJXKFSA-P
XLogP1.46
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium?
The IUPAC name of 3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium (CID 7644088) is 3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium?
The canonical SMILES for 3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium is C[NH+](C)CCC[NH2+]CC[C@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1.
What is the InChIKey of 3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium?
The InChIKey is GRUUTXSLUORAFV-WOJBJXKFSA-P. The full InChI is InChI=1S/C21H36N2O/c1-21(2)17-19(12-16-24-21)20(18-9-6-5-7-10-18)11-14-22-13-8-15-23(3)4/h5-7,9-10,19-20,22H,8,11-17H2,1-4H3/p+2/t19-,20-/m1/s1.
What are the key properties of 3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium?
3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium has a molecular weight of 334.55 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium is sourced from PubChem (CID 7644088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).