(1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium

C24H39N2O2+ — CID 2442582

IUPAC(1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium
SMILESCc1ccc(C[NH2+]C[C@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)n1C
InChIInChI=1S/C24H38N2O2/c1-18-8-11-20(26(18)7)14-25-15-21(27)16-28-22-12-9-19(10-13-22)24(5,6)17-23(2,3)4/h8-13,21,25,27H,14-17H2,1-7H3/p+1/t21-/m0/s1
InChIKeyDYXSQLGUXBVLAR-NRFANRHFSA-O
MW387.59 g/mol
LogP3.55
Rot. Bonds9

About (1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium

(1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium (PubChem CID 2442582) has the molecular formula C24H39N2O2+ and a molecular weight of 387.59 g/mol. Its IUPAC name is (1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium.

Molecular Properties

Compound Name(1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium
PubChem CID2442582
Molecular FormulaC24H39N2O2+
Molecular Weight387.59 g/mol
Exact Mass387.30
IUPAC Name(1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium
SMILESCc1ccc(C[NH2+]C[C@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)n1C
InChIInChI=1S/C24H38N2O2/c1-18-8-11-20(26(18)7)14-25-15-21(27)16-28-22-12-9-19(10-13-22)24(5,6)17-23(2,3)4/h8-13,21,25,27H,14-17H2,1-7H3/p+1/t21-/m0/s1
InChIKeyDYXSQLGUXBVLAR-NRFANRHFSA-O
XLogP3.55
TPSA51.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium
CID 27532172
1-(diethylamino)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807375
ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium
CID 43842249
1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807362
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 43537499
1-(2,2,6,6-tetramethylpiperidin-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807376
[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6940656
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile
CID 43367422
tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2046218
[(2R)-butan-2-yl]-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2438807
[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 7482041
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 41324154

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium?
The IUPAC name of (1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium (CID 2442582) is (1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium.
What is the SMILES notation for (1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium?
The canonical SMILES for (1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium is Cc1ccc(C[NH2+]C[C@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)n1C.
What is the InChIKey of (1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium?
The InChIKey is DYXSQLGUXBVLAR-NRFANRHFSA-O. The full InChI is InChI=1S/C24H38N2O2/c1-18-8-11-20(26(18)7)14-25-15-21(27)16-28-22-12-9-19(10-13-22)24(5,6)17-23(2,3)4/h8-13,21,25,27H,14-17H2,1-7H3/p+1/t21-/m0/s1.
What are the key properties of (1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium?
(1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium has a molecular weight of 387.59 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium is sourced from PubChem (CID 2442582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).