2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide

C16H29N3O4P+ — CID 158171033

IUPAC2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide
SMILESCc1cc(N2CCC(O[P+](=O)OCC[N+](C)(C)C)C2)ccc1N.[OH-]
InChIInChI=1S/C16H28N3O3P.H2O/c1-13-11-14(5-6-16(13)17)18-8-7-15(12-18)22-23(20)21-10-9-19(2,3)4;/h5-6,11,15H,7-10,12,17H2,1-4H3;1H2/q+2;/p-1
InChIKeyJAOWSWFKSAWNHF-UHFFFAOYSA-M
MW358.40 g/mol
LogP2.38
Rot. Bonds7

About 2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide

2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide (PubChem CID 158171033) has the molecular formula C16H29N3O4P+ and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide.

Molecular Properties

Compound Name2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide
PubChem CID158171033
Molecular FormulaC16H29N3O4P+
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide
SMILESCc1cc(N2CCC(O[P+](=O)OCC[N+](C)(C)C)C2)ccc1N.[OH-]
InChIInChI=1S/C16H28N3O3P.H2O/c1-13-11-14(5-6-16(13)17)18-8-7-15(12-18)22-23(20)21-10-9-19(2,3)4;/h5-6,11,15H,7-10,12,17H2,1-4H3;1H2/q+2;/p-1
InChIKeyJAOWSWFKSAWNHF-UHFFFAOYSA-M
XLogP2.38
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride
CID 162120474
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium
CID 143753053
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium
CID 23132187
2-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 114796967
4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline
CID 68975851
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane
CID 143753052
1-(4-amino-3-methylphenyl)piperidin-3-ol
CID 43502899
1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 112624191
1-(4-amino-3-methylphenyl)azepan-4-ol
CID 23103827
2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline
CID 59401888
2-methyl-4-pyrrolidin-1-ylaniline;dihydrochloride
CID 47002820
2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 59452966

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide?
The IUPAC name of 2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide (CID 158171033) is 2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide.
What is the SMILES notation for 2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide?
The canonical SMILES for 2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide is Cc1cc(N2CCC(O[P+](=O)OCC[N+](C)(C)C)C2)ccc1N.[OH-].
What is the InChIKey of 2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide?
The InChIKey is JAOWSWFKSAWNHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28N3O3P.H2O/c1-13-11-14(5-6-16(13)17)18-8-7-15(12-18)22-23(20)21-10-9-19(2,3)4;/h5-6,11,15H,7-10,12,17H2,1-4H3;1H2/q+2;/p-1.
What are the key properties of 2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide?
2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide has a molecular weight of 358.40 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide is sourced from PubChem (CID 158171033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).