(2-amino-16-methylheptadecan-2-yl)phosphonic acid

C18H40NO3P — CID 146558699

IUPAC(2-amino-16-methylheptadecan-2-yl)phosphonic acid
SMILESCC(C)CCCCCCCCCCCCCC(C)(N)P(=O)(O)O
InChIInChI=1S/C18H40NO3P/c1-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18(3,19)23(20,21)22/h17H,4-16,19H2,1-3H3,(H2,20,21,22)
InChIKeyBXEADZPPIVBUCI-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.57
Rot. Bonds15

About (2-amino-16-methylheptadecan-2-yl)phosphonic acid

(2-amino-16-methylheptadecan-2-yl)phosphonic acid (PubChem CID 146558699) has the molecular formula C18H40NO3P and a molecular weight of 349.50 g/mol. Its IUPAC name is (2-amino-16-methylheptadecan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(2-amino-16-methylheptadecan-2-yl)phosphonic acid
PubChem CID146558699
Molecular FormulaC18H40NO3P
Molecular Weight349.50 g/mol
Exact Mass349.27
IUPAC Name(2-amino-16-methylheptadecan-2-yl)phosphonic acid
SMILESCC(C)CCCCCCCCCCCCCC(C)(N)P(=O)(O)O
InChIInChI=1S/C18H40NO3P/c1-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18(3,19)23(20,21)22/h17H,4-16,19H2,1-3H3,(H2,20,21,22)
InChIKeyBXEADZPPIVBUCI-UHFFFAOYSA-N
XLogP5.57
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2,5-diaminopentan-2-ylphosphonic acid
CID 86124340
[(2S)-2-amino-4-methylpentan-2-yl]phosphonic acid
CID 7167688
(2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate
CID 53393196
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
2,17-dimethyloctadecan-9-ylphosphonic acid
CID 54179333
6-methylheptan-1-ol;phosphoric acid
CID 138394969
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
6-methylheptan-1-ol;phosphoric acid;zirconium
CID 174855290
calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191

Frequently Asked Questions

What is the IUPAC name of (2-amino-16-methylheptadecan-2-yl)phosphonic acid?
The IUPAC name of (2-amino-16-methylheptadecan-2-yl)phosphonic acid (CID 146558699) is (2-amino-16-methylheptadecan-2-yl)phosphonic acid.
What is the SMILES notation for (2-amino-16-methylheptadecan-2-yl)phosphonic acid?
The canonical SMILES for (2-amino-16-methylheptadecan-2-yl)phosphonic acid is CC(C)CCCCCCCCCCCCCC(C)(N)P(=O)(O)O.
What is the InChIKey of (2-amino-16-methylheptadecan-2-yl)phosphonic acid?
The InChIKey is BXEADZPPIVBUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40NO3P/c1-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18(3,19)23(20,21)22/h17H,4-16,19H2,1-3H3,(H2,20,21,22).
What are the key properties of (2-amino-16-methylheptadecan-2-yl)phosphonic acid?
(2-amino-16-methylheptadecan-2-yl)phosphonic acid has a molecular weight of 349.50 g/mol, XLogP of 5.57, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-16-methylheptadecan-2-yl)phosphonic acid is sourced from PubChem (CID 146558699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).