N-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide

C13H28NO6P — CID 22754450

IUPACN-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide
SMILESCCCCCCCCCC[N+]([O-])(CC(=O)O)CP(=O)(O)O
InChIInChI=1S/C13H28NO6P/c1-2-3-4-5-6-7-8-9-10-14(17,11-13(15)16)12-21(18,19)20/h2-12H2,1H3,(H,15,16)(H2,18,19,20)
InChIKeyPWTNRDQCXIPXHM-UHFFFAOYSA-N
MW325.34 g/mol
LogP2.66
Rot. Bonds13

About N-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide

N-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide (PubChem CID 22754450) has the molecular formula C13H28NO6P and a molecular weight of 325.34 g/mol. Its IUPAC name is N-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide.

Molecular Properties

Compound NameN-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide
PubChem CID22754450
Molecular FormulaC13H28NO6P
Molecular Weight325.34 g/mol
Exact Mass325.17
IUPAC NameN-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide
SMILESCCCCCCCCCC[N+]([O-])(CC(=O)O)CP(=O)(O)O
InChIInChI=1S/C13H28NO6P/c1-2-3-4-5-6-7-8-9-10-14(17,11-13(15)16)12-21(18,19)20/h2-12H2,1H3,(H,15,16)(H2,18,19,20)
InChIKeyPWTNRDQCXIPXHM-UHFFFAOYSA-N
XLogP2.66
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

carboxymethyl-docosyl-dimethylazanium
CID 21149404
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
propanoate;triheptyl(methyl)azanium
CID 139992270
decane;propanoic acid
CID 158826686
diethyl-hexyl-methylazanium;dihydrogen phosphate
CID 173126530
dihydrogen phosphate;trimethyl(octadecyl)azanium
CID 90034262
dihydrogen phosphate;dodecyl-dimethyl-nonylazanium
CID 122481275
decyl-dimethyl-octylazanium;dihydrogen phosphate
CID 122481601
disodium;dodecane;hydrogen phosphate;hydrate
CID 172768251
N,N-diethylpentadecan-1-amine oxide
CID 19001167
azane;dodecane;propanoic acid
CID 173003652
N,N,N',N'-tetrabutyldecane-1,10-diamine oxide
CID 102443929

Frequently Asked Questions

What is the IUPAC name of N-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide?
The IUPAC name of N-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide (CID 22754450) is N-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide.
What is the SMILES notation for N-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide?
The canonical SMILES for N-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide is CCCCCCCCCC[N+]([O-])(CC(=O)O)CP(=O)(O)O.
What is the InChIKey of N-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide?
The InChIKey is PWTNRDQCXIPXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO6P/c1-2-3-4-5-6-7-8-9-10-14(17,11-13(15)16)12-21(18,19)20/h2-12H2,1H3,(H,15,16)(H2,18,19,20).
What are the key properties of N-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide?
N-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide has a molecular weight of 325.34 g/mol, XLogP of 2.66, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide is sourced from PubChem (CID 22754450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).