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

C22H40N2O+2 — CID 7643712

IUPAC3-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium
SMILESCc1ccc([C@@H](CC[NH2+]CCC[NH+](C)C)[C@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C22H38N2O/c1-18-7-9-19(10-8-18)21(11-14-23-13-6-15-24(4)5)20-12-16-25-22(2,3)17-20/h7-10,20-21,23H,6,11-17H2,1-5H3/p+2/t20-,21+/m0/s1
InChIKeyDJFIHPNECOPQER-LEWJYISDSA-P
MW348.58 g/mol
LogP1.77
Rot. Bonds9

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

3-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium (PubChem CID 7643712) has the molecular formula C22H40N2O+2 and a molecular weight of 348.58 g/mol. Its IUPAC name is 3-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium
PubChem CID7643712
Molecular FormulaC22H40N2O+2
Molecular Weight348.58 g/mol
Exact Mass348.31
IUPAC Name3-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium
SMILESCc1ccc([C@@H](CC[NH2+]CCC[NH+](C)C)[C@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C22H38N2O/c1-18-7-9-19(10-8-18)21(11-14-23-13-6-15-24(4)5)20-12-16-25-22(2,3)17-20/h7-10,20-21,23H,6,11-17H2,1-5H3/p+2/t20-,21+/m0/s1
InChIKeyDJFIHPNECOPQER-LEWJYISDSA-P
XLogP1.77
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 51.77
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-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium?
The IUPAC name of 3-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium (CID 7643712) is 3-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium?
The canonical SMILES for 3-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium is Cc1ccc([C@@H](CC[NH2+]CCC[NH+](C)C)[C@H]2CCOC(C)(C)C2)cc1.
What is the InChIKey of 3-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium?
The InChIKey is DJFIHPNECOPQER-LEWJYISDSA-P. The full InChI is InChI=1S/C22H38N2O/c1-18-7-9-19(10-8-18)21(11-14-23-13-6-15-24(4)5)20-12-16-25-22(2,3)17-20/h7-10,20-21,23H,6,11-17H2,1-5H3/p+2/t20-,21+/m0/s1.
What are the key properties of 3-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium?
3-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium has a molecular weight of 348.58 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium is sourced from PubChem (CID 7643712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).