3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol

C27H28NO3+ — CID 66885553

IUPAC3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol
SMILESCOc1ccc(-c2c[n+](C(C)c3ccccc3)cc3cc(OCCCO)ccc23)cc1
InChIInChI=1S/C27H28NO3/c1-20(21-7-4-3-5-8-21)28-18-23-17-25(31-16-6-15-29)13-14-26(23)27(19-28)22-9-11-24(30-2)12-10-22/h3-5,7-14,17-20,29H,6,15-16H2,1-2H3/q+1
InChIKeyGEHMSDGFIYHHNB-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.17
Rot. Bonds8

About 3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol

3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol (PubChem CID 66885553) has the molecular formula C27H28NO3+ and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol
PubChem CID66885553
Molecular FormulaC27H28NO3+
Molecular Weight414.53 g/mol
Exact Mass414.21
IUPAC Name3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol
SMILESCOc1ccc(-c2c[n+](C(C)c3ccccc3)cc3cc(OCCCO)ccc23)cc1
InChIInChI=1S/C27H28NO3/c1-20(21-7-4-3-5-8-21)28-18-23-17-25(31-16-6-15-29)13-14-26(23)27(19-28)22-9-11-24(30-2)12-10-22/h3-5,7-14,17-20,29H,6,15-16H2,1-2H3/q+1
InChIKeyGEHMSDGFIYHHNB-UHFFFAOYSA-N
XLogP5.17
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.17
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_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol
CID 66885554
3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol
CID 66885369
6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium
CID 10544364
3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol
CID 66885135
3-[7-(3-hydroxypropoxy)naphthalen-2-yl]oxypropan-1-ol
CID 118363614
2-[[3-(3-hydroxypropoxy)phenyl]methyl-(1-phenylethyl)amino]-1-(4-methoxyphenyl)ethanone
CID 66885405
4-[6-(2-hydroxyethoxy)naphthalen-2-yl]oxybutan-1-ol
CID 138483629
11-naphthalen-2-yloxyundecan-1-ol
CID 164916130
2-[(4-methoxyphenyl)-phenylmethoxy]ethanol
CID 54566814
3-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 2183586
4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol
CID 71444206
3-[4-[(4-methoxyphenyl)diazenyl]phenoxy]propan-1-ol
CID 86231691

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol?
The IUPAC name of 3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol (CID 66885553) is 3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol?
The canonical SMILES for 3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol is COc1ccc(-c2c[n+](C(C)c3ccccc3)cc3cc(OCCCO)ccc23)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol?
The InChIKey is GEHMSDGFIYHHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28NO3/c1-20(21-7-4-3-5-8-21)28-18-23-17-25(31-16-6-15-29)13-14-26(23)27(19-28)22-9-11-24(30-2)12-10-22/h3-5,7-14,17-20,29H,6,15-16H2,1-2H3/q+1.
What are the key properties of 3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol?
3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol has a molecular weight of 414.53 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol is sourced from PubChem (CID 66885553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).