(2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid

C13H18ClNO5 — CID 19853495

IUPAC(2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid
SMILESC=C/C=C/C(O)c1ccc(N(C)C)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C13H17NO.ClHO4/c1-4-5-6-13(15)11-7-9-12(10-8-11)14(2)3;2-1(3,4)5/h4-10,13,15H,1H2,2-3H3;(H,2,3,4,5)/b6-5+;
InChIKeyROBJUEHGQFYFNS-IPZCTEOASA-N
MW303.74 g/mol
LogP-1.60
Rot. Bonds4

About (2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid

(2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid (PubChem CID 19853495) has the molecular formula C13H18ClNO5 and a molecular weight of 303.74 g/mol. Its IUPAC name is (2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid.

Molecular Properties

Compound Name(2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid
PubChem CID19853495
Molecular FormulaC13H18ClNO5
Molecular Weight303.74 g/mol
Exact Mass303.09
IUPAC Name(2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid
SMILESC=C/C=C/C(O)c1ccc(N(C)C)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C13H17NO.ClHO4/c1-4-5-6-13(15)11-7-9-12(10-8-11)14(2)3;2-1(3,4)5/h4-10,13,15H,1H2,2-3H3;(H,2,3,4,5)/b6-5+;
InChIKeyROBJUEHGQFYFNS-IPZCTEOASA-N
XLogP-1.60
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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4-[(1E,3E,5Z)-3,4-dimethylocta-1,3,5,7-tetraenyl]-N,N-dimethylaniline
CID 143577909
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ethenol;N,N,4-trimethylaniline
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Frequently Asked Questions

What is the IUPAC name of (2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid?
The IUPAC name of (2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid (CID 19853495) is (2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid.
What is the SMILES notation for (2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid?
The canonical SMILES for (2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid is C=C/C=C/C(O)c1ccc(N(C)C)cc1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of (2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid?
The InChIKey is ROBJUEHGQFYFNS-IPZCTEOASA-N. The full InChI is InChI=1S/C13H17NO.ClHO4/c1-4-5-6-13(15)11-7-9-12(10-8-11)14(2)3;2-1(3,4)5/h4-10,13,15H,1H2,2-3H3;(H,2,3,4,5)/b6-5+;.
What are the key properties of (2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid?
(2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid has a molecular weight of 303.74 g/mol, XLogP of -1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid is sourced from PubChem (CID 19853495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).