1-[2-(decylamino)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

C27H52N2O7 — CID 127029288

IUPAC1-[2-(decylamino)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
SMILESCCCCCCCCCCNCCNCC(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/C27H52N2O7/c1-6-7-8-9-10-11-12-13-14-28-15-16-29-17-20(30)18-31-19-21-22-23(34-26(2,3)33-22)24-25(32-21)36-27(4,5)35-24/h20-25,28-30H,6-19H2,1-5H3/t20?,21-,22+,23+,24-,25-/m1/s1
InChIKeyIIXWYECDZUVLDO-BPVAZVPSSA-N
MW516.72 g/mol
LogP3.08
Rot. Bonds18

About 1-[2-(decylamino)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-(decylamino)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 127029288) has the molecular formula C27H52N2O7 and a molecular weight of 516.72 g/mol. Its IUPAC name is 1-[2-(decylamino)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-(decylamino)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 CID127029288
Molecular FormulaC27H52N2O7
Molecular Weight516.72 g/mol
Exact Mass516.38
IUPAC Name1-[2-(decylamino)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
SMILESCCCCCCCCCCNCCNCC(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/C27H52N2O7/c1-6-7-8-9-10-11-12-13-14-28-15-16-29-17-20(30)18-31-19-21-22-23(34-26(2,3)33-22)24-25(32-21)36-27(4,5)35-24/h20-25,28-30H,6-19H2,1-5H3/t20?,21-,22+,23+,24-,25-/m1/s1
InChIKeyIIXWYECDZUVLDO-BPVAZVPSSA-N
XLogP3.08
TPSA99.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.72
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-(decylamino)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-(decylamino)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-(decylamino)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 127029288) is 1-[2-(decylamino)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-(decylamino)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-(decylamino)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 CCCCCCCCCCNCCNCC(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-(decylamino)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 IIXWYECDZUVLDO-BPVAZVPSSA-N. The full InChI is InChI=1S/C27H52N2O7/c1-6-7-8-9-10-11-12-13-14-28-15-16-29-17-20(30)18-31-19-21-22-23(34-26(2,3)33-22)24-25(32-21)36-27(4,5)35-24/h20-25,28-30H,6-19H2,1-5H3/t20?,21-,22+,23+,24-,25-/m1/s1.
What are the key properties of 1-[2-(decylamino)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-(decylamino)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 516.72 g/mol, XLogP of 3.08, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(decylamino)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 127029288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).