3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate

C20H47N2O8P — CID 160986605

IUPAC3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate
SMILESCC(C)CCCCCCCC(OP(=O)(O)O)C(C)(C)C.NCCNC(O)CC(O)(O)O
InChIInChI=1S/C15H33O4P.C5H14N2O4/c1-13(2)11-9-7-6-8-10-12-14(15(3,4)5)19-20(16,17)18;6-1-2-7-4(8)3-5(9,10)11/h13-14H,6-12H2,1-5H3,(H2,16,17,18);4,7-11H,1-3,6H2
InChIKeyTUBGFJSVIVACQD-UHFFFAOYSA-N
MW474.58 g/mol
LogP1.77
Rot. Bonds15

About 3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate

3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate (PubChem CID 160986605) has the molecular formula C20H47N2O8P and a molecular weight of 474.58 g/mol. Its IUPAC name is 3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate.

Molecular Properties

Compound Name3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate
PubChem CID160986605
Molecular FormulaC20H47N2O8P
Molecular Weight474.58 g/mol
Exact Mass474.31
IUPAC Name3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate
SMILESCC(C)CCCCCCCC(OP(=O)(O)O)C(C)(C)C.NCCNC(O)CC(O)(O)O
InChIInChI=1S/C15H33O4P.C5H14N2O4/c1-13(2)11-9-7-6-8-10-12-14(15(3,4)5)19-20(16,17)18;6-1-2-7-4(8)3-5(9,10)11/h13-14H,6-12H2,1-5H3,(H2,16,17,18);4,7-11H,1-3,6H2
InChIKeyTUBGFJSVIVACQD-UHFFFAOYSA-N
XLogP1.77
TPSA185.73 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 51.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

2,2-dimethylheptan-3-yl dihydrogen phosphate
CID 151613956
(2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate
CID 87438922
3-(2-aminoethylamino)butylphosphonic acid
CID 57078809
2-methyldodecan-5-yl dihydrogen phosphate
CID 23120845
(2-amino-16-methylheptadecan-2-yl)phosphonic acid
CID 146558699
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
N-(2-aminoethyl)-7-methyloctanamide
CID 145373236
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
2,6-dimethylheptan-2-yl phosphate
CID 58871450
3-amino-2,2,3-trimethyl-N-(7-methyloctyl)butanamide
CID 65269830

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate?
The IUPAC name of 3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate (CID 160986605) is 3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate.
What is the SMILES notation for 3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate?
The canonical SMILES for 3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate is CC(C)CCCCCCCC(OP(=O)(O)O)C(C)(C)C.NCCNC(O)CC(O)(O)O.
What is the InChIKey of 3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate?
The InChIKey is TUBGFJSVIVACQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33O4P.C5H14N2O4/c1-13(2)11-9-7-6-8-10-12-14(15(3,4)5)19-20(16,17)18;6-1-2-7-4(8)3-5(9,10)11/h13-14H,6-12H2,1-5H3,(H2,16,17,18);4,7-11H,1-3,6H2.
What are the key properties of 3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate?
3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate has a molecular weight of 474.58 g/mol, XLogP of 1.77, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate is sourced from PubChem (CID 160986605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).