4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide

C20H22INO — CID 134821126

IUPAC4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide
SMILESOCCCCc1cc2ccccc2[n+](Cc2ccccc2)c1.[I-]
InChIInChI=1S/C20H22NO.HI/c22-13-7-6-10-18-14-19-11-4-5-12-20(19)21(16-18)15-17-8-2-1-3-9-17;/h1-5,8-9,11-12,14,16,22H,6-7,10,13,15H2;1H/q+1;/p-1
InChIKeyKSECOFNIAQVTNQ-UHFFFAOYSA-M
MW419.31 g/mol
LogP0.49
Rot. Bonds6

About 4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide

4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide (PubChem CID 134821126) has the molecular formula C20H22INO and a molecular weight of 419.31 g/mol. Its IUPAC name is 4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide.

Molecular Properties

Compound Name4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide
PubChem CID134821126
Molecular FormulaC20H22INO
Molecular Weight419.31 g/mol
Exact Mass419.07
IUPAC Name4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide
SMILESOCCCCc1cc2ccccc2[n+](Cc2ccccc2)c1.[I-]
InChIInChI=1S/C20H22NO.HI/c22-13-7-6-10-18-14-19-11-4-5-12-20(19)21(16-18)15-17-8-2-1-3-9-17;/h1-5,8-9,11-12,14,16,22H,6-7,10,13,15H2;1H/q+1;/p-1
InChIKeyKSECOFNIAQVTNQ-UHFFFAOYSA-M
XLogP0.49
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide
CID 134821112
1-benzyl-3-bromoquinolin-1-ium bromide
CID 24892266
1-benzylquinolin-1-ium-3-carboximidate;hydrochloride
CID 171374928
5-(3-phenylphenyl)pentan-1-ol
CID 57054310
1-benzyl-3-fluoroquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743174
N-phenyl-1-(5-phenylpentyl)quinolin-1-ium-3-amine
CID 57389950
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764
3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride
CID 24787457
3-bromopropylbenzene;6-phenylhexan-1-ol
CID 157464823
1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol
CID 162212914
5-(1-oxidopyridin-1-ium-3-yl)pentan-1-ol
CID 57234621
4-(4-phenylphenyl)butan-1-ol
CID 11970468

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide?
The IUPAC name of 4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide (CID 134821126) is 4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide.
What is the SMILES notation for 4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide?
The canonical SMILES for 4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide is OCCCCc1cc2ccccc2[n+](Cc2ccccc2)c1.[I-].
What is the InChIKey of 4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide?
The InChIKey is KSECOFNIAQVTNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22NO.HI/c22-13-7-6-10-18-14-19-11-4-5-12-20(19)21(16-18)15-17-8-2-1-3-9-17;/h1-5,8-9,11-12,14,16,22H,6-7,10,13,15H2;1H/q+1;/p-1.
What are the key properties of 4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide?
4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide has a molecular weight of 419.31 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide is sourced from PubChem (CID 134821126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).