3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium

C17H32N2O2+2 — CID 2541834

IUPAC3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium
SMILESCc1ccc(C)c(OC[C@@H](O)C[NH2+]CCC[NH+](C)C)c1C
InChIInChI=1S/C17H30N2O2/c1-13-7-8-14(2)17(15(13)3)21-12-16(20)11-18-9-6-10-19(4)5/h7-8,16,18,20H,6,9-12H2,1-5H3/p+2/t16-/m0/s1
InChIKeyMTZURZQNFVIBHJ-INIZCTEOSA-P
MW296.46 g/mol
LogP-0.55
Rot. Bonds9

About 3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium

3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium (PubChem CID 2541834) has the molecular formula C17H32N2O2+2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium
PubChem CID2541834
Molecular FormulaC17H32N2O2+2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Name3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium
SMILESCc1ccc(C)c(OC[C@@H](O)C[NH2+]CCC[NH+](C)C)c1C
InChIInChI=1S/C17H30N2O2/c1-13-7-8-14(2)17(15(13)3)21-12-16(20)11-18-9-6-10-19(4)5/h7-8,16,18,20H,6,9-12H2,1-5H3/p+2/t16-/m0/s1
InChIKeyMTZURZQNFVIBHJ-INIZCTEOSA-P
XLogP-0.55
TPSA50.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium with MolForge

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Related Compounds

1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 3992440
1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 110877250
2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium
CID 8017012
[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium
CID 7872632
1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 78894231
[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
CID 7733701
1-[(2-methoxyphenyl)methyl-methylamino]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 17471423
3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one
CID 51283425
1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 166311195
methyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate
CID 116821296
3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile
CID 111543586
3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one
CID 79395306

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium?
The IUPAC name of 3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium (CID 2541834) is 3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium?
The canonical SMILES for 3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium is Cc1ccc(C)c(OC[C@@H](O)C[NH2+]CCC[NH+](C)C)c1C.
What is the InChIKey of 3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium?
The InChIKey is MTZURZQNFVIBHJ-INIZCTEOSA-P. The full InChI is InChI=1S/C17H30N2O2/c1-13-7-8-14(2)17(15(13)3)21-12-16(20)11-18-9-6-10-19(4)5/h7-8,16,18,20H,6,9-12H2,1-5H3/p+2/t16-/m0/s1.
What are the key properties of 3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium?
3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium has a molecular weight of 296.46 g/mol, XLogP of -0.55, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium is sourced from PubChem (CID 2541834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).