[3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium

C19H32ClNO3P+ — CID 91533889

IUPAC[3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium
SMILESCCCCCCCCCOc1ccc(CC(N)CC[P+](=O)O)c(Cl)c1
InChIInChI=1S/C19H31ClNO3P/c1-2-3-4-5-6-7-8-12-24-18-10-9-16(19(20)15-18)14-17(21)11-13-25(22)23/h9-10,15,17H,2-8,11-14,21H2,1H3/p+1
InChIKeyFSWBFYYXBKPJRZ-UHFFFAOYSA-O
MW388.90 g/mol
LogP5.46
Rot. Bonds14

About [3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium

[3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium (PubChem CID 91533889) has the molecular formula C19H32ClNO3P+ and a molecular weight of 388.90 g/mol. Its IUPAC name is [3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium
PubChem CID91533889
Molecular FormulaC19H32ClNO3P+
Molecular Weight388.90 g/mol
Exact Mass388.18
IUPAC Name[3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium
SMILESCCCCCCCCCOc1ccc(CC(N)CC[P+](=O)O)c(Cl)c1
InChIInChI=1S/C19H31ClNO3P/c1-2-3-4-5-6-7-8-12-24-18-10-9-16(19(20)15-18)14-17(21)11-13-25(22)23/h9-10,15,17H,2-8,11-14,21H2,1H3/p+1
InChIKeyFSWBFYYXBKPJRZ-UHFFFAOYSA-O
XLogP5.46
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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CID 21064447
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CID 102724082
2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide
CID 67822454
1-(2-chloro-4-methylphenyl)-5-ethoxypentan-2-amine
CID 106866285
4-heptoxybenzene-1,2-diamine
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1,2,3-trichloro-5-heptoxybenzene
CID 101293566
2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
CID 19014839
2-amino-3-(4-hexoxyphenyl)propan-1-ol;hydrochloride
CID 170892011
2-amino-5-heptoxybenzoic acid
CID 54888058
3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol
CID 110531882
[2,4-di(docosoxy)phenyl]methanamine
CID 66652643

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium?
The IUPAC name of [3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium (CID 91533889) is [3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium?
The canonical SMILES for [3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium is CCCCCCCCCOc1ccc(CC(N)CC[P+](=O)O)c(Cl)c1.
What is the InChIKey of [3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium?
The InChIKey is FSWBFYYXBKPJRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H31ClNO3P/c1-2-3-4-5-6-7-8-12-24-18-10-9-16(19(20)15-18)14-17(21)11-13-25(22)23/h9-10,15,17H,2-8,11-14,21H2,1H3/p+1.
What are the key properties of [3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium?
[3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium has a molecular weight of 388.90 g/mol, XLogP of 5.46, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 91533889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).