1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol

C18H23N2O+ — CID 89146783

IUPAC1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
SMILESCc1cc(N(C)C)ccc1C=Cc1cc[n+](C(C)O)cc1
InChIInChI=1S/C18H23N2O/c1-14-13-18(19(3)4)8-7-17(14)6-5-16-9-11-20(12-10-16)15(2)21/h5-13,15,21H,1-4H3/q+1
InChIKeyBMAHRUKRYZDFIL-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.03
Rot. Bonds4

About 1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol

1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol (PubChem CID 89146783) has the molecular formula C18H23N2O+ and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
PubChem CID89146783
Molecular FormulaC18H23N2O+
Molecular Weight283.40 g/mol
Exact Mass283.18
IUPAC Name1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
SMILESCc1cc(N(C)C)ccc1C=Cc1cc[n+](C(C)O)cc1
InChIInChI=1S/C18H23N2O/c1-14-13-18(19(3)4)8-7-17(14)6-5-16-9-11-20(12-10-16)15(2)21/h5-13,15,21H,1-4H3/q+1
InChIKeyBMAHRUKRYZDFIL-UHFFFAOYSA-N
XLogP3.03
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
The IUPAC name of 1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol (CID 89146783) is 1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol.
What is the SMILES notation for 1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
The canonical SMILES for 1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol is Cc1cc(N(C)C)ccc1C=Cc1cc[n+](C(C)O)cc1.
What is the InChIKey of 1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
The InChIKey is BMAHRUKRYZDFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O/c1-14-13-18(19(3)4)8-7-17(14)6-5-16-9-11-20(12-10-16)15(2)21/h5-13,15,21H,1-4H3/q+1.
What are the key properties of 1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol has a molecular weight of 283.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol is sourced from PubChem (CID 89146783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).