1-[dodecyl(2-hydroxyethyl)amino]-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

C29H55NO8 — CID 127028012

IUPAC1-[dodecyl(2-hydroxyethyl)amino]-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
SMILESCCCCCCCCCCCCN(CCO)CC(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/C29H55NO8/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/h22-27,31-32H,6-21H2,1-5H3/t22?,23-,24+,25+,26-,27-/m1/s1
InChIKeyMXOAUKNADUIYBZ-LMJZKPHDSA-N
MW545.76 g/mol
LogP3.98
Rot. Bonds19

About 1-[dodecyl(2-hydroxyethyl)amino]-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-[dodecyl(2-hydroxyethyl)amino]-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 127028012) has the molecular formula C29H55NO8 and a molecular weight of 545.76 g/mol. Its IUPAC name is 1-[dodecyl(2-hydroxyethyl)amino]-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-[dodecyl(2-hydroxyethyl)amino]-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 CID127028012
Molecular FormulaC29H55NO8
Molecular Weight545.76 g/mol
Exact Mass545.39
IUPAC Name1-[dodecyl(2-hydroxyethyl)amino]-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
SMILESCCCCCCCCCCCCN(CCO)CC(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/C29H55NO8/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/h22-27,31-32H,6-21H2,1-5H3/t22?,23-,24+,25+,26-,27-/m1/s1
InChIKeyMXOAUKNADUIYBZ-LMJZKPHDSA-N
XLogP3.98
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.76
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[dodecyl(2-hydroxyethyl)amino]-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-[dodecyl(2-hydroxyethyl)amino]-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-[dodecyl(2-hydroxyethyl)amino]-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 127028012) is 1-[dodecyl(2-hydroxyethyl)amino]-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-[dodecyl(2-hydroxyethyl)amino]-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-[dodecyl(2-hydroxyethyl)amino]-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 CCCCCCCCCCCCN(CCO)CC(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-[dodecyl(2-hydroxyethyl)amino]-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 MXOAUKNADUIYBZ-LMJZKPHDSA-N. The full InChI is InChI=1S/C29H55NO8/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/h22-27,31-32H,6-21H2,1-5H3/t22?,23-,24+,25+,26-,27-/m1/s1.
What are the key properties of 1-[dodecyl(2-hydroxyethyl)amino]-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-[dodecyl(2-hydroxyethyl)amino]-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 545.76 g/mol, XLogP of 3.98, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dodecyl(2-hydroxyethyl)amino]-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 127028012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).