1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride

C18H30ClNO2 — CID 45283755

IUPAC1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride
SMILESCCCCOCC(O)C[N+]1(Cc2ccccc2)CCCC1.[Cl-]
InChIInChI=1S/C18H30NO2.ClH/c1-2-3-13-21-16-18(20)15-19(11-7-8-12-19)14-17-9-5-4-6-10-17;/h4-6,9-10,18,20H,2-3,7-8,11-16H2,1H3;1H/q+1;/p-1
InChIKeyCLNWLULPOXNDAD-UHFFFAOYSA-M
MW327.90 g/mol
LogP-0.02
Rot. Bonds9

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

1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride (PubChem CID 45283755) has the molecular formula C18H30ClNO2 and a molecular weight of 327.90 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride
PubChem CID45283755
Molecular FormulaC18H30ClNO2
Molecular Weight327.90 g/mol
Exact Mass327.20
IUPAC Name1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride
SMILESCCCCOCC(O)C[N+]1(Cc2ccccc2)CCCC1.[Cl-]
InChIInChI=1S/C18H30NO2.ClH/c1-2-3-13-21-16-18(20)15-19(11-7-8-12-19)14-17-9-5-4-6-10-17;/h4-6,9-10,18,20H,2-3,7-8,11-16H2,1H3;1H/q+1;/p-1
InChIKeyCLNWLULPOXNDAD-UHFFFAOYSA-M
XLogP-0.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol
CID 43842233
(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol
CID 100798861
1-benzyl-1-(2-butoxypropyl)piperidin-1-ium
CID 22415986
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 51859235
1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 3064785
1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 23966850
1-butoxy-3-(3-phenylpropylamino)propan-2-ol
CID 107262604
1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 91670465
(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 100798586
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
(2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol
CID 35045395
(2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol
CID 100798404

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride?
The IUPAC name of 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride (CID 45283755) is 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride.
What is the SMILES notation for 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride?
The canonical SMILES for 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride is CCCCOCC(O)C[N+]1(Cc2ccccc2)CCCC1.[Cl-].
What is the InChIKey of 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride?
The InChIKey is CLNWLULPOXNDAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30NO2.ClH/c1-2-3-13-21-16-18(20)15-19(11-7-8-12-19)14-17-9-5-4-6-10-17;/h4-6,9-10,18,20H,2-3,7-8,11-16H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride?
1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride has a molecular weight of 327.90 g/mol, XLogP of -0.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride is sourced from PubChem (CID 45283755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).