methanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium

C18H25NO5S — CID 27228

IUPACmethanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium
SMILESCOc1cc([NH3+])ccc1OCCCCc1ccccc1.CS(=O)(=O)[O-]
InChIInChI=1S/C17H21NO2.CH4O3S/c1-19-17-13-15(18)10-11-16(17)20-12-6-5-9-14-7-3-2-4-8-14;1-5(2,3)4/h2-4,7-8,10-11,13H,5-6,9,12,18H2,1H3;1H3,(H,2,3,4)
InChIKeyPDZNTVLICZQYHO-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.13
Rot. Bonds7

About methanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium

methanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium (PubChem CID 27228) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is methanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium.

Molecular Properties

Compound Namemethanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium
PubChem CID27228
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Namemethanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium
SMILESCOc1cc([NH3+])ccc1OCCCCc1ccccc1.CS(=O)(=O)[O-]
InChIInChI=1S/C17H21NO2.CH4O3S/c1-19-17-13-15(18)10-11-16(17)20-12-6-5-9-14-7-3-2-4-8-14;1-5(2,3)4/h2-4,7-8,10-11,13H,5-6,9,12,18H2,1H3;1H3,(H,2,3,4)
InChIKeyPDZNTVLICZQYHO-UHFFFAOYSA-N
XLogP2.13
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4'-Aminobenzo-18-crown-6
CID 2724802
4'-Aminodibenzo-18-crown-6
CID 2724828
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide
CID 732537
N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 669037
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dimethylbenzenesulfonamide
CID 3699118
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-5-methylbenzenesulfonamide
CID 2219508
(E)-N-(1,3-benzodioxol-5-yl)-2-phenylethenesulfonamide
CID 949427
N-(3,4-dimethoxyphenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 2240619
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbenzenesulfonamide
CID 889110
m-Anisidine, 4-(nonyloxy)-
CID 26236
m-Anisidine, 4-(heptyloxy)-
CID 27216
m-Anisidine, 4-(decyloxy)-
CID 27217

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium?
The IUPAC name of methanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium (CID 27228) is methanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium.
What is the SMILES notation for methanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium?
The canonical SMILES for methanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium is COc1cc([NH3+])ccc1OCCCCc1ccccc1.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium?
The InChIKey is PDZNTVLICZQYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2.CH4O3S/c1-19-17-13-15(18)10-11-16(17)20-12-6-5-9-14-7-3-2-4-8-14;1-5(2,3)4/h2-4,7-8,10-11,13H,5-6,9,12,18H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium?
methanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium has a molecular weight of 367.47 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium is sourced from PubChem (CID 27228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).