2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium

C24H53NO3P+ — CID 56976477

IUPAC2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium
SMILESCCCCCCCCCCCCCCCCCC[P+](O)(O)OCCNCCCC
InChIInChI=1S/C24H53NO3P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(26,27)28-23-22-25-21-6-4-2/h25-27H,3-24H2,1-2H3/q+1
InChIKeyKVUPCTLJYGARDR-UHFFFAOYSA-N
MW434.67 g/mol
LogP7.40
Rot. Bonds24

About 2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium

2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium (PubChem CID 56976477) has the molecular formula C24H53NO3P+ and a molecular weight of 434.67 g/mol. Its IUPAC name is 2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium.

Molecular Properties

Compound Name2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium
PubChem CID56976477
Molecular FormulaC24H53NO3P+
Molecular Weight434.67 g/mol
Exact Mass434.38
IUPAC Name2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium
SMILESCCCCCCCCCCCCCCCCCC[P+](O)(O)OCCNCCCC
InChIInChI=1S/C24H53NO3P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(26,27)28-23-22-25-21-6-4-2/h25-27H,3-24H2,1-2H3/q+1
InChIKeyKVUPCTLJYGARDR-UHFFFAOYSA-N
XLogP7.40
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

ethoxy-hexyl-dihydroxyphosphanium
CID 175443521
N-(2-pentan-2-yloxyethyl)hexan-1-amine
CID 102987397
N-(2-octan-2-yloxyethyl)pentan-1-amine
CID 55194379
(7R)-18-(heptadecylamino)octadecan-7-ol
CID 88529231
3-(pentacosylamino)propane-1,1-diol
CID 87068583
N-butyltetradecan-1-amine
CID 3548872
N-[2-(4-methylpentan-2-yloxy)ethyl]hexan-1-amine
CID 62572811
4-(heptylamino)-1-methoxybutan-2-ol
CID 106245003
3-(nonadecylamino)propane-1,1-diol;hydrochloride
CID 173363692
3-(dodecylamino)propane-1,1-diol;hydrochloride
CID 173003690
N-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]hexan-1-amine
CID 66276841
N-propylhexadecan-1-amine
CID 18792182

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium?
The IUPAC name of 2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium (CID 56976477) is 2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium.
What is the SMILES notation for 2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium?
The canonical SMILES for 2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium is CCCCCCCCCCCCCCCCCC[P+](O)(O)OCCNCCCC.
What is the InChIKey of 2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium?
The InChIKey is KVUPCTLJYGARDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H53NO3P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(26,27)28-23-22-25-21-6-4-2/h25-27H,3-24H2,1-2H3/q+1.
What are the key properties of 2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium?
2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium has a molecular weight of 434.67 g/mol, XLogP of 7.40, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)ethoxy-dihydroxy-octadecylphosphanium is sourced from PubChem (CID 56976477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).