2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol

C23H35N3O2 — CID 22942911

IUPAC2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol
SMILESCC1=CC(=CC2C(O)C(C=C(/C=C/N(C)C)/C=C/N(C)C)C2O)C=C(C)N1C
InChIInChI=1S/C23H35N3O2/c1-16-12-19(13-17(2)26(16)7)15-21-22(27)20(23(21)28)14-18(8-10-24(3)4)9-11-25(5)6/h8-15,20-23,27-28H,1-7H3/b10-8+,11-9+
InChIKeyPRTKZDFIKTZTGJ-GFULKKFKSA-N
MW385.55 g/mol
LogP2.71
Rot. Bonds6

About 2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol

2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol (PubChem CID 22942911) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol
PubChem CID22942911
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol
SMILESCC1=CC(=CC2C(O)C(C=C(/C=C/N(C)C)/C=C/N(C)C)C2O)C=C(C)N1C
InChIInChI=1S/C23H35N3O2/c1-16-12-19(13-17(2)26(16)7)15-21-22(27)20(23(21)28)14-18(8-10-24(3)4)9-11-25(5)6/h8-15,20-23,27-28H,1-7H3/b10-8+,11-9+
InChIKeyPRTKZDFIKTZTGJ-GFULKKFKSA-N
XLogP2.71
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol?
The IUPAC name of 2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol (CID 22942911) is 2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol.
What is the SMILES notation for 2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol?
The canonical SMILES for 2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol is CC1=CC(=CC2C(O)C(C=C(/C=C/N(C)C)/C=C/N(C)C)C2O)C=C(C)N1C.
What is the InChIKey of 2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol?
The InChIKey is PRTKZDFIKTZTGJ-GFULKKFKSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-16-12-19(13-17(2)26(16)7)15-21-22(27)20(23(21)28)14-18(8-10-24(3)4)9-11-25(5)6/h8-15,20-23,27-28H,1-7H3/b10-8+,11-9+.
What are the key properties of 2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol?
2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol has a molecular weight of 385.55 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diol is sourced from PubChem (CID 22942911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).