1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride

C18H30ClNO3 — CID 45283754

IUPAC1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride
SMILESCCCCOCC(O)C[N+]1(Cc2ccccc2)CCOCC1.[Cl-]
InChIInChI=1S/C18H30NO3.ClH/c1-2-3-11-22-16-18(20)15-19(9-12-21-13-10-19)14-17-7-5-4-6-8-17;/h4-8,18,20H,2-3,9-16H2,1H3;1H/q+1;/p-1
InChIKeyKDJMVSDZEQVTLF-UHFFFAOYSA-M
MW343.90 g/mol
LogP-0.78
Rot. Bonds9

About 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride

1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride (PubChem CID 45283754) has the molecular formula C18H30ClNO3 and a molecular weight of 343.90 g/mol. Its IUPAC name is 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride.

Molecular Properties

Compound Name1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride
PubChem CID45283754
Molecular FormulaC18H30ClNO3
Molecular Weight343.90 g/mol
Exact Mass343.19
IUPAC Name1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride
SMILESCCCCOCC(O)C[N+]1(Cc2ccccc2)CCOCC1.[Cl-]
InChIInChI=1S/C18H30NO3.ClH/c1-2-3-11-22-16-18(20)15-19(9-12-21-13-10-19)14-17-7-5-4-6-8-17;/h4-8,18,20H,2-3,9-16H2,1H3;1H/q+1;/p-1
InChIKeyKDJMVSDZEQVTLF-UHFFFAOYSA-M
XLogP-0.78
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride?
The IUPAC name of 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride (CID 45283754) is 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride.
What is the SMILES notation for 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride?
The canonical SMILES for 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride is CCCCOCC(O)C[N+]1(Cc2ccccc2)CCOCC1.[Cl-].
What is the InChIKey of 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride?
The InChIKey is KDJMVSDZEQVTLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30NO3.ClH/c1-2-3-11-22-16-18(20)15-19(9-12-21-13-10-19)14-17-7-5-4-6-8-17;/h4-8,18,20H,2-3,9-16H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride?
1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride has a molecular weight of 343.90 g/mol, XLogP of -0.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol chloride is sourced from PubChem (CID 45283754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).