3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium

C16H28NO4S+ — CID 11313474

IUPAC3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium
SMILESCCCCCc1ccc(CCC[N+](C)(C)S(=O)(=O)O)cc1O
InChIInChI=1S/C16H27NO4S/c1-4-5-6-9-15-11-10-14(13-16(15)18)8-7-12-17(2,3)22(19,20)21/h10-11,13H,4-9,12H2,1-3H3,(H-,18,19,20,21)/p+1
InChIKeyVDPHBXVQYBBSDQ-UHFFFAOYSA-O
MW330.47 g/mol
LogP2.94
Rot. Bonds9

About 3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium

3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium (PubChem CID 11313474) has the molecular formula C16H28NO4S+ and a molecular weight of 330.47 g/mol. Its IUPAC name is 3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium.

Molecular Properties

Compound Name3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium
PubChem CID11313474
Molecular FormulaC16H28NO4S+
Molecular Weight330.47 g/mol
Exact Mass330.17
IUPAC Name3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium
SMILESCCCCCc1ccc(CCC[N+](C)(C)S(=O)(=O)O)cc1O
InChIInChI=1S/C16H27NO4S/c1-4-5-6-9-15-11-10-14(13-16(15)18)8-7-12-17(2,3)22(19,20)21/h10-11,13H,4-9,12H2,1-3H3,(H-,18,19,20,21)/p+1
InChIKeyVDPHBXVQYBBSDQ-UHFFFAOYSA-O
XLogP2.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-butyl-5-pentadecylphenol
CID 175271686
2-ethyl-5-nonylphenol
CID 54394722
5-butyl-2-(2-methylpropyl)phenol
CID 69337414
4-nonyl-2-pentylphenol
CID 86162849
2-benzyl-5-pentadecylphenol
CID 10938093
2,7-di(heptadecyl)naphthalene-1-sulfonic acid
CID 101319308
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
2-ethyl-4-heptylphenol
CID 58289223
5-amino-2-nonylphenol
CID 152595596
4-tricosylbenzene-1,3-diol
CID 101133990
2-ethyl-5-propylphenol
CID 522454
2-ethyl-5-[2-(4-ethyl-3-hydroxyphenyl)ethyl]phenol
CID 138634865

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium?
The IUPAC name of 3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium (CID 11313474) is 3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium.
What is the SMILES notation for 3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium?
The canonical SMILES for 3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium is CCCCCc1ccc(CCC[N+](C)(C)S(=O)(=O)O)cc1O.
What is the InChIKey of 3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium?
The InChIKey is VDPHBXVQYBBSDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27NO4S/c1-4-5-6-9-15-11-10-14(13-16(15)18)8-7-12-17(2,3)22(19,20)21/h10-11,13H,4-9,12H2,1-3H3,(H-,18,19,20,21)/p+1.
What are the key properties of 3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium?
3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium has a molecular weight of 330.47 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-pentylphenyl)propyl-dimethyl-sulfoazanium is sourced from PubChem (CID 11313474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).