hydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium

C23H50NO5P2+ — CID 118933893

IUPAChydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium
SMILESCCCCCCCCCCCCCCCCCCN(C)CCCC([P+](=O)O)P(=O)(O)O
InChIInChI=1S/C23H49NO5P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(2)22-19-20-23(30(25)26)31(27,28)29/h23H,3-22H2,1-2H3,(H2-,25,26,27,28,29)/p+1
InChIKeySOOBEPUNGQPVFQ-UHFFFAOYSA-O
MW482.60 g/mol
LogP7.20
Rot. Bonds23

About hydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium

hydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium (PubChem CID 118933893) has the molecular formula C23H50NO5P2+ and a molecular weight of 482.60 g/mol. Its IUPAC name is hydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium
PubChem CID118933893
Molecular FormulaC23H50NO5P2+
Molecular Weight482.60 g/mol
Exact Mass482.32
IUPAC Namehydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium
SMILESCCCCCCCCCCCCCCCCCCN(C)CCCC([P+](=O)O)P(=O)(O)O
InChIInChI=1S/C23H49NO5P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(2)22-19-20-23(30(25)26)31(27,28)29/h23H,3-22H2,1-2H3,(H2-,25,26,27,28,29)/p+1
InChIKeySOOBEPUNGQPVFQ-UHFFFAOYSA-O
XLogP7.20
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 57.20
H-Bond Donors ≤ 53
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

[2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid
CID 53321690
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-hexadecyl-N-methylicosan-1-amine
CID 21242596
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-methyl-N-nonylundecan-1-amine
CID 603442
N-methyl-N-pentacosylpentacosan-1-amine
CID 118952569
N-hexadecyl-N-methylhexadecan-1-amine;hydrochloride
CID 71350597
N-butyl-N-methylbutan-1-amine;N-decyl-N-methyldecan-1-amine;N-dodecyl-N-methyldodecan-1-amine;N-hexyl-N-methylhexan-1-amine;N-methyl-N-octyloctan-1-amine
CID 158494739

Frequently Asked Questions

What is the IUPAC name of hydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium?
The IUPAC name of hydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium (CID 118933893) is hydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium.
What is the SMILES notation for hydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium?
The canonical SMILES for hydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium is CCCCCCCCCCCCCCCCCCN(C)CCCC([P+](=O)O)P(=O)(O)O.
What is the InChIKey of hydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium?
The InChIKey is SOOBEPUNGQPVFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H49NO5P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(2)22-19-20-23(30(25)26)31(27,28)29/h23H,3-22H2,1-2H3,(H2-,25,26,27,28,29)/p+1.
What are the key properties of hydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium?
hydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium has a molecular weight of 482.60 g/mol, XLogP of 7.20, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium is sourced from PubChem (CID 118933893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).