4-butyl-4-[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]propyl]morpholin-4-ium chloride

C23H42ClNO7 — CID 82017505

IUPAC4-butyl-4-[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]propyl]morpholin-4-ium chloride
SMILESCCCC[N+]1(CCCOC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)CCOCC1.[Cl-]
InChIInChI=1S/C23H42NO7.ClH/c1-6-7-9-24(11-14-25-15-12-24)10-8-13-26-16-17-18-19(29-22(2,3)28-18)20-21(27-17)31-23(4,5)30-20;/h17-21H,6-16H2,1-5H3;1H/q+1;/p-1/t17-,18+,19+,20-,21-;/m1./s1
InChIKeyARJFCRCTRWTJDI-VYVMHGPMSA-M
MW480.04 g/mol
LogP-0.56
Rot. Bonds9

About 4-butyl-4-[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]propyl]morpholin-4-ium chloride

4-butyl-4-[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]propyl]morpholin-4-ium chloride (PubChem CID 82017505) has the molecular formula C23H42ClNO7 and a molecular weight of 480.04 g/mol. Its IUPAC name is 4-butyl-4-[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]propyl]morpholin-4-ium chloride.

Molecular Properties

Compound Name4-butyl-4-[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]propyl]morpholin-4-ium chloride
PubChem CID82017505
Molecular FormulaC23H42ClNO7
Molecular Weight480.04 g/mol
Exact Mass479.26
IUPAC Name4-butyl-4-[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]propyl]morpholin-4-ium chloride
SMILESCCCC[N+]1(CCCOC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)CCOCC1.[Cl-]
InChIInChI=1S/C23H42NO7.ClH/c1-6-7-9-24(11-14-25-15-12-24)10-8-13-26-16-17-18-19(29-22(2,3)28-18)20-21(27-17)31-23(4,5)30-20;/h17-21H,6-16H2,1-5H3;1H/q+1;/p-1/t17-,18+,19+,20-,21-;/m1./s1
InChIKeyARJFCRCTRWTJDI-VYVMHGPMSA-M
XLogP-0.56
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.04
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-butyl-4-[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]propyl]morpholin-4-ium chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-[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]propyl]morpholin-4-ium chloride?
The IUPAC name of 4-butyl-4-[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]propyl]morpholin-4-ium chloride (CID 82017505) is 4-butyl-4-[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]propyl]morpholin-4-ium chloride.
What is the SMILES notation for 4-butyl-4-[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]propyl]morpholin-4-ium chloride?
The canonical SMILES for 4-butyl-4-[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]propyl]morpholin-4-ium chloride is CCCC[N+]1(CCCOC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)CCOCC1.[Cl-].
What is the InChIKey of 4-butyl-4-[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]propyl]morpholin-4-ium chloride?
The InChIKey is ARJFCRCTRWTJDI-VYVMHGPMSA-M. The full InChI is InChI=1S/C23H42NO7.ClH/c1-6-7-9-24(11-14-25-15-12-24)10-8-13-26-16-17-18-19(29-22(2,3)28-18)20-21(27-17)31-23(4,5)30-20;/h17-21H,6-16H2,1-5H3;1H/q+1;/p-1/t17-,18+,19+,20-,21-;/m1./s1.
What are the key properties of 4-butyl-4-[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]propyl]morpholin-4-ium chloride?
4-butyl-4-[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]propyl]morpholin-4-ium chloride has a molecular weight of 480.04 g/mol, XLogP of -0.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-[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]propyl]morpholin-4-ium chloride is sourced from PubChem (CID 82017505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).