(2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol

C27H39N2O4+ — CID 100798686

IUPAC(2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCCCCC2)c(C(C)(C)C)c1
InChIInChI=1S/C27H39N2O4/c1-21-9-14-26(25(17-21)27(2,3)4)33-20-24(30)19-29(15-7-5-6-8-16-29)18-22-10-12-23(13-11-22)28(31)32/h9-14,17,24,30H,5-8,15-16,18-20H2,1-4H3/q+1/t24-/m0/s1
InChIKeyZGOOKMJGURPENR-DEOSSOPVSA-N
MW455.62 g/mol
LogP5.53
Rot. Bonds8

About (2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol

(2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol (PubChem CID 100798686) has the molecular formula C27H39N2O4+ and a molecular weight of 455.62 g/mol. Its IUPAC name is (2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol
PubChem CID100798686
Molecular FormulaC27H39N2O4+
Molecular Weight455.62 g/mol
Exact Mass455.29
IUPAC Name(2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCCCCC2)c(C(C)(C)C)c1
InChIInChI=1S/C27H39N2O4/c1-21-9-14-26(25(17-21)27(2,3)4)33-20-24(30)19-29(15-7-5-6-8-16-29)18-22-10-12-23(13-11-22)28(31)32/h9-14,17,24,30H,5-8,15-16,18-20H2,1-4H3/q+1/t24-/m0/s1
InChIKeyZGOOKMJGURPENR-DEOSSOPVSA-N
XLogP5.53
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium
CID 100798652
(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 100798586
(2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol
CID 100798704
(2R)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798764
(2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798767
(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798749
1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 22419817
1-(2-tert-butyl-4-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43343245
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-(cyclopentylamino)propan-2-ol
CID 2304367
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 34886987
(2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol
CID 100798404
1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3416270

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol (CID 100798686) is (2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol is Cc1ccc(OC[C@@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCCCCC2)c(C(C)(C)C)c1.
What is the InChIKey of (2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol?
The InChIKey is ZGOOKMJGURPENR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H39N2O4/c1-21-9-14-26(25(17-21)27(2,3)4)33-20-24(30)19-29(15-7-5-6-8-16-29)18-22-10-12-23(13-11-22)28(31)32/h9-14,17,24,30H,5-8,15-16,18-20H2,1-4H3/q+1/t24-/m0/s1.
What are the key properties of (2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol?
(2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol has a molecular weight of 455.62 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 100798686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).