8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine

C32H61N2O4P — CID 10325671

IUPAC8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine
SMILESCCCCCCCCO[C@@H](COCCCCCCCCN)COP(OCc1ccccc1)N(C(C)C)C(C)C
InChIInChI=1S/C32H61N2O4P/c1-6-7-8-9-14-20-25-36-32(27-35-24-19-13-11-10-12-18-23-33)28-38-39(34(29(2)3)30(4)5)37-26-31-21-16-15-17-22-31/h15-17,21-22,29-30,32H,6-14,18-20,23-28,33H2,1-5H3/t32-,39?/m0/s1
InChIKeyYPHMLDFDRORRLB-DKHGMYDOSA-N
MW568.82 g/mol
LogP8.63
Rot. Bonds27

About 8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine

8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine (PubChem CID 10325671) has the molecular formula C32H61N2O4P and a molecular weight of 568.82 g/mol. Its IUPAC name is 8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine.

Molecular Properties

Compound Name8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine
PubChem CID10325671
Molecular FormulaC32H61N2O4P
Molecular Weight568.82 g/mol
Exact Mass568.44
IUPAC Name8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine
SMILESCCCCCCCCO[C@@H](COCCCCCCCCN)COP(OCc1ccccc1)N(C(C)C)C(C)C
InChIInChI=1S/C32H61N2O4P/c1-6-7-8-9-14-20-25-36-32(27-35-24-19-13-11-10-12-18-23-33)28-38-39(34(29(2)3)30(4)5)37-26-31-21-16-15-17-22-31/h15-17,21-22,29-30,32H,6-14,18-20,23-28,33H2,1-5H3/t32-,39?/m0/s1
InChIKeyYPHMLDFDRORRLB-DKHGMYDOSA-N
XLogP8.63
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.82
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine?
The IUPAC name of 8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine (CID 10325671) is 8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine.
What is the SMILES notation for 8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine?
The canonical SMILES for 8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine is CCCCCCCCO[C@@H](COCCCCCCCCN)COP(OCc1ccccc1)N(C(C)C)C(C)C.
What is the InChIKey of 8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine?
The InChIKey is YPHMLDFDRORRLB-DKHGMYDOSA-N. The full InChI is InChI=1S/C32H61N2O4P/c1-6-7-8-9-14-20-25-36-32(27-35-24-19-13-11-10-12-18-23-33)28-38-39(34(29(2)3)30(4)5)37-26-31-21-16-15-17-22-31/h15-17,21-22,29-30,32H,6-14,18-20,23-28,33H2,1-5H3/t32-,39?/m0/s1.
What are the key properties of 8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine?
8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine has a molecular weight of 568.82 g/mol, XLogP of 8.63, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-octoxypropoxy]octan-1-amine is sourced from PubChem (CID 10325671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).