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

C23H42N2O+2 — CID 7643138

IUPAC3-[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-diethylazanium
SMILESCC[NH+](CC)CCC[NH2+]CC[C@@H](c1ccccc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C23H40N2O/c1-5-25(6-2)17-10-15-24-16-13-22(20-11-8-7-9-12-20)21-14-18-26-23(3,4)19-21/h7-9,11-12,21-22,24H,5-6,10,13-19H2,1-4H3/p+2/t21-,22-/m0/s1
InChIKeyUICZBDAMKPGYLB-VXKWHMMOSA-P
MW362.60 g/mol
LogP2.24
Rot. Bonds11

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

3-[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-diethylazanium (PubChem CID 7643138) has the molecular formula C23H42N2O+2 and a molecular weight of 362.60 g/mol. Its IUPAC name is 3-[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-diethylazanium.

Molecular Properties

Compound Name3-[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-diethylazanium
PubChem CID7643138
Molecular FormulaC23H42N2O+2
Molecular Weight362.60 g/mol
Exact Mass362.33
IUPAC Name3-[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-diethylazanium
SMILESCC[NH+](CC)CCC[NH2+]CC[C@@H](c1ccccc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C23H40N2O/c1-5-25(6-2)17-10-15-24-16-13-22(20-11-8-7-9-12-20)21-14-18-26-23(3,4)19-21/h7-9,11-12,21-22,24H,5-6,10,13-19H2,1-4H3/p+2/t21-,22-/m0/s1
InChIKeyUICZBDAMKPGYLB-VXKWHMMOSA-P
XLogP2.24
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.60
LogP ≤ 52.24
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-[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-diethylazanium?
The IUPAC name of 3-[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-diethylazanium (CID 7643138) is 3-[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-diethylazanium.
What is the SMILES notation for 3-[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-diethylazanium?
The canonical SMILES for 3-[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-diethylazanium is CC[NH+](CC)CCC[NH2+]CC[C@@H](c1ccccc1)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of 3-[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-diethylazanium?
The InChIKey is UICZBDAMKPGYLB-VXKWHMMOSA-P. The full InChI is InChI=1S/C23H40N2O/c1-5-25(6-2)17-10-15-24-16-13-22(20-11-8-7-9-12-20)21-14-18-26-23(3,4)19-21/h7-9,11-12,21-22,24H,5-6,10,13-19H2,1-4H3/p+2/t21-,22-/m0/s1.
What are the key properties of 3-[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-diethylazanium?
3-[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-diethylazanium has a molecular weight of 362.60 g/mol, XLogP of 2.24, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-diethylazanium is sourced from PubChem (CID 7643138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).