3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium

C16H27NO4P+ — CID 123781472

IUPAC3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium
SMILESCCCCCCc1ccc(CNCCC(=O)[P+](O)(O)O)cc1
InChIInChI=1S/C16H27NO4P/c1-2-3-4-5-6-14-7-9-15(10-8-14)13-17-12-11-16(18)22(19,20)21/h7-10,17,19-21H,2-6,11-13H2,1H3/q+1
InChIKeyOBULATQQJYJPDM-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.56
Rot. Bonds11

About 3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium

3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium (PubChem CID 123781472) has the molecular formula C16H27NO4P+ and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium.

Molecular Properties

Compound Name3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium
PubChem CID123781472
Molecular FormulaC16H27NO4P+
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Name3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium
SMILESCCCCCCc1ccc(CNCCC(=O)[P+](O)(O)O)cc1
InChIInChI=1S/C16H27NO4P/c1-2-3-4-5-6-14-7-9-15(10-8-14)13-17-12-11-16(18)22(19,20)21/h7-10,17,19-21H,2-6,11-13H2,1H3/q+1
InChIKeyOBULATQQJYJPDM-UHFFFAOYSA-N
XLogP2.56
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propan-2-ol
CID 142267298
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine
CID 142267456
formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol
CID 142267281
acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329851
5-[(4-nonylphenyl)methylamino]pentane-2,3-diol
CID 70951462
N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329852
ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane
CID 142267356
4-[(4-nonylphenyl)methylamino]butan-1-ol
CID 70951495
methanediol;4-[(4-undecylphenyl)methylamino]butanal
CID 142267639
1-hydroxyethyl-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid
CID 59691756
3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid
CID 10125882
[3-amino-5-(4-octylphenyl)pentanoyl]-trihydroxyphosphanium
CID 91932974

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium?
The IUPAC name of 3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium (CID 123781472) is 3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium.
What is the SMILES notation for 3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium?
The canonical SMILES for 3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium is CCCCCCc1ccc(CNCCC(=O)[P+](O)(O)O)cc1.
What is the InChIKey of 3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium?
The InChIKey is OBULATQQJYJPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4P/c1-2-3-4-5-6-14-7-9-15(10-8-14)13-17-12-11-16(18)22(19,20)21/h7-10,17,19-21H,2-6,11-13H2,1H3/q+1.
What are the key properties of 3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium?
3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium has a molecular weight of 328.37 g/mol, XLogP of 2.56, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium is sourced from PubChem (CID 123781472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).