butan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide

C22H49BrNO3P — CID 89239720

IUPACbutan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide
SMILESBr.CCCCCCCCCCCCCCN(C)CCCP(=O)(O)OC(C)CC
InChIInChI=1S/C22H48NO3P.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-23(4)20-18-21-27(24,25)26-22(3)6-2;/h22H,5-21H2,1-4H3,(H,24,25);1H
InChIKeyAWHVPBJUWFMRSU-UHFFFAOYSA-N
MW486.52 g/mol
LogP7.59
Rot. Bonds20

About butan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide

butan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide (PubChem CID 89239720) has the molecular formula C22H49BrNO3P and a molecular weight of 486.52 g/mol. Its IUPAC name is butan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide.

Molecular Properties

Compound Namebutan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide
PubChem CID89239720
Molecular FormulaC22H49BrNO3P
Molecular Weight486.52 g/mol
Exact Mass485.26
IUPAC Namebutan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide
SMILESBr.CCCCCCCCCCCCCCN(C)CCCP(=O)(O)OC(C)CC
InChIInChI=1S/C22H48NO3P.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-23(4)20-18-21-27(24,25)26-22(3)6-2;/h22H,5-21H2,1-4H3,(H,24,25);1H
InChIKeyAWHVPBJUWFMRSU-UHFFFAOYSA-N
XLogP7.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 57.59
H-Bond Donors ≤ 51
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

octan-2-yloxy(propyl)phosphinic acid
CID 87194607
[2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid
CID 53321690
N-methyl-N-pentacosylpentacosan-1-amine
CID 118952569
N-methyl-N-octadecyloctadecan-1-amine;N-methyl-N-tetradecyltetradecan-1-amine
CID 172776346
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401
N-methyl-N-tridecyltetradecan-1-amine
CID 87351995
N-methyl-N-octylundecan-1-amine
CID 140654810
N,N'-dimethyl-N,N'-dioctyldecane-1,10-diamine
CID 19772875
N-hexadecyl-N-methylicosan-1-amine
CID 21242596
N-methyl-N-nonylundecan-1-amine
CID 603442
N,N-dimethylheptadecan-1-amine;phosphoric acid;hydrobromide
CID 174790998

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide?
The IUPAC name of butan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide (CID 89239720) is butan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide.
What is the SMILES notation for butan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide?
The canonical SMILES for butan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide is Br.CCCCCCCCCCCCCCN(C)CCCP(=O)(O)OC(C)CC.
What is the InChIKey of butan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide?
The InChIKey is AWHVPBJUWFMRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48NO3P.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-23(4)20-18-21-27(24,25)26-22(3)6-2;/h22H,5-21H2,1-4H3,(H,24,25);1H.
What are the key properties of butan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide?
butan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide has a molecular weight of 486.52 g/mol, XLogP of 7.59, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide is sourced from PubChem (CID 89239720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).