1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol

C29H56N2O7 — CID 127029289

IUPAC1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
SMILESCCCCCCCCCCCCNCCNCC(O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C29H56N2O7/c1-6-7-8-9-10-11-12-13-14-15-16-30-17-18-31-19-22(32)20-33-21-23-24-25(36-28(2,3)35-24)26-27(34-23)38-29(4,5)37-26/h22-27,30-32H,6-21H2,1-5H3/t22?,23-,24+,25+,26-,27-/m1/s1
InChIKeyUFOFNKUBGPHIFS-LMJZKPHDSA-N
MW544.77 g/mol
LogP3.86
Rot. Bonds20

About 1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol

1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol (PubChem CID 127029289) has the molecular formula C29H56N2O7 and a molecular weight of 544.77 g/mol. Its IUPAC name is 1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol.

Molecular Properties

Compound Name1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
PubChem CID127029289
Molecular FormulaC29H56N2O7
Molecular Weight544.77 g/mol
Exact Mass544.41
IUPAC Name1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
SMILESCCCCCCCCCCCCNCCNCC(O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C29H56N2O7/c1-6-7-8-9-10-11-12-13-14-15-16-30-17-18-31-19-22(32)20-33-21-23-24-25(36-28(2,3)35-24)26-27(34-23)38-29(4,5)37-26/h22-27,30-32H,6-21H2,1-5H3/t22?,23-,24+,25+,26-,27-/m1/s1
InChIKeyUFOFNKUBGPHIFS-LMJZKPHDSA-N
XLogP3.86
TPSA99.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.77
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
The IUPAC name of 1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol (CID 127029289) is 1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol.
What is the SMILES notation for 1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
The canonical SMILES for 1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol is CCCCCCCCCCCCNCCNCC(O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
The InChIKey is UFOFNKUBGPHIFS-LMJZKPHDSA-N. The full InChI is InChI=1S/C29H56N2O7/c1-6-7-8-9-10-11-12-13-14-15-16-30-17-18-31-19-22(32)20-33-21-23-24-25(36-28(2,3)35-24)26-27(34-23)38-29(4,5)37-26/h22-27,30-32H,6-21H2,1-5H3/t22?,23-,24+,25+,26-,27-/m1/s1.
What are the key properties of 1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol has a molecular weight of 544.77 g/mol, XLogP of 3.86, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dodecylamino)ethylamino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol is sourced from PubChem (CID 127029289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).