[(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium

C16H33N3O4P+ — CID 172776811

IUPAC[(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium
SMILESCC(C)N(C(C)C)[P+](=O)[C@@](O)(OCCC#N)C(CO)CCCCN
InChIInChI=1S/C16H33N3O4P/c1-13(2)19(14(3)4)24(22)16(21,23-11-7-10-18)15(12-20)8-5-6-9-17/h13-15,20-21H,5-9,11-12,17H2,1-4H3/q+1/t15?,16-/m0/s1
InChIKeyAUWPJGYKUWFZJN-LYKKTTPLSA-N
MW362.43 g/mol
LogP2.16
Rot. Bonds13

About [(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium

[(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium (PubChem CID 172776811) has the molecular formula C16H33N3O4P+ and a molecular weight of 362.43 g/mol. Its IUPAC name is [(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium.

Molecular Properties

Compound Name[(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium
PubChem CID172776811
Molecular FormulaC16H33N3O4P+
Molecular Weight362.43 g/mol
Exact Mass362.22
IUPAC Name[(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium
SMILESCC(C)N(C(C)C)[P+](=O)[C@@](O)(OCCC#N)C(CO)CCCCN
InChIInChI=1S/C16H33N3O4P/c1-13(2)19(14(3)4)24(22)16(21,23-11-7-10-18)15(12-20)8-5-6-9-17/h13-15,20-21H,5-9,11-12,17H2,1-4H3/q+1/t15?,16-/m0/s1
InChIKeyAUWPJGYKUWFZJN-LYKKTTPLSA-N
XLogP2.16
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium
CID 172766904
3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile
CID 175400165
3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile
CID 175760820
5-amino-2-tert-butylpentan-1-ol
CID 59516739
2-cyanoethoxy-[di(propan-2-yl)amino]-dihydroxyphosphanium
CID 57227834
5-amino-N-(2-cyanoethyl)-N,4-dimethylpentanamide
CID 82017217
9-amino-5-methylnonan-1-ol
CID 57209196
13-aminotridecane-2-sulfonic acid
CID 142636781
(2S)-2,6-diaminohexan-1-ol;propane-1,2-diol
CID 172771084
(2S)-5-amino-2-methylpentan-1-ol
CID 94975378
5-(tripropoxymethyl)tridecanenitrile
CID 152551065
N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide
CID 18009004

Frequently Asked Questions

What is the IUPAC name of [(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium?
The IUPAC name of [(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium (CID 172776811) is [(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium.
What is the SMILES notation for [(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium?
The canonical SMILES for [(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium is CC(C)N(C(C)C)[P+](=O)[C@@](O)(OCCC#N)C(CO)CCCCN.
What is the InChIKey of [(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium?
The InChIKey is AUWPJGYKUWFZJN-LYKKTTPLSA-N. The full InChI is InChI=1S/C16H33N3O4P/c1-13(2)19(14(3)4)24(22)16(21,23-11-7-10-18)15(12-20)8-5-6-9-17/h13-15,20-21H,5-9,11-12,17H2,1-4H3/q+1/t15?,16-/m0/s1.
What are the key properties of [(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium?
[(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium has a molecular weight of 362.43 g/mol, XLogP of 2.16, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium is sourced from PubChem (CID 172776811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).