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

C28H33N2O4+ — CID 100798767

IUPAC(2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(C[N+]2(C[C@H](O)COc3ccc(-c4ccccc4)cc3)CCCCCC2)cc1
InChIInChI=1S/C28H33N2O4/c31-27(22-34-28-16-12-25(13-17-28)24-8-4-3-5-9-24)21-30(18-6-1-2-7-19-30)20-23-10-14-26(15-11-23)29(32)33/h3-5,8-17,27,31H,1-2,6-7,18-22H2/q+1/t27-/m0/s1
InChIKeyWULCCOGOFVCLJX-MHZLTWQESA-N
MW461.58 g/mol
LogP5.59
Rot. Bonds9

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

(2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 100798767) has the molecular formula C28H33N2O4+ and a molecular weight of 461.58 g/mol. Its IUPAC name is (2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
PubChem CID100798767
Molecular FormulaC28H33N2O4+
Molecular Weight461.58 g/mol
Exact Mass461.24
IUPAC Name(2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(C[N+]2(C[C@H](O)COc3ccc(-c4ccccc4)cc3)CCCCCC2)cc1
InChIInChI=1S/C28H33N2O4/c31-27(22-34-28-16-12-25(13-17-28)24-8-4-3-5-9-24)21-30(18-6-1-2-7-19-30)20-23-10-14-26(15-11-23)29(32)33/h3-5,8-17,27,31H,1-2,6-7,18-22H2/q+1/t27-/m0/s1
InChIKeyWULCCOGOFVCLJX-MHZLTWQESA-N
XLogP5.59
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.59
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)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798764
(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798749
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 51859235
1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 3064785
1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 91670465
(2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol
CID 100798686
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
(2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol
CID 35045395
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 109411743
(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol
CID 100798861

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol (CID 100798767) is (2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol is O=[N+]([O-])c1ccc(C[N+]2(C[C@H](O)COc3ccc(-c4ccccc4)cc3)CCCCCC2)cc1.
What is the InChIKey of (2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is WULCCOGOFVCLJX-MHZLTWQESA-N. The full InChI is InChI=1S/C28H33N2O4/c31-27(22-34-28-16-12-25(13-17-28)24-8-4-3-5-9-24)21-30(18-6-1-2-7-19-30)20-23-10-14-26(15-11-23)29(32)33/h3-5,8-17,27,31H,1-2,6-7,18-22H2/q+1/t27-/m0/s1.
What are the key properties of (2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
(2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 461.58 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 100798767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).