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

C23H33N3O2-2 — CID 22942910

IUPAC2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate
SMILESCC1=CC(=CC2C([O-])C(C=C(/C=C/N(C)C)/C=C/N(C)C)C2[O-])C=C(C)N1C
InChIInChI=1S/C23H33N3O2/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/h8-15,20-23H,1-7H3/q-2/b10-8+,11-9+
InChIKeySMVRVANVMSPAKV-GFULKKFKSA-N
MW383.54 g/mol
LogP1.45
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-diolate

2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate (PubChem CID 22942910) has the molecular formula C23H33N3O2-2 and a molecular weight of 383.54 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-diolate.

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-diolate
PubChem CID22942910
Molecular FormulaC23H33N3O2-2
Molecular Weight383.54 g/mol
Exact Mass383.26
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-diolate
SMILESCC1=CC(=CC2C([O-])C(C=C(/C=C/N(C)C)/C=C/N(C)C)C2[O-])C=C(C)N1C
InChIInChI=1S/C23H33N3O2/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/h8-15,20-23H,1-7H3/q-2/b10-8+,11-9+
InChIKeySMVRVANVMSPAKV-GFULKKFKSA-N
XLogP1.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.45
H-Bond Donors ≤ 50
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-diolate?
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-diolate (CID 22942910) 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-diolate.
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-diolate?
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-diolate is CC1=CC(=CC2C([O-])C(C=C(/C=C/N(C)C)/C=C/N(C)C)C2[O-])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-diolate?
The InChIKey is SMVRVANVMSPAKV-GFULKKFKSA-N. The full InChI is InChI=1S/C23H33N3O2/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/h8-15,20-23H,1-7H3/q-2/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-diolate?
2-[(3E)-4-(dimethylamino)-2-[(E)-2-(dimethylamino)ethenyl]buta-1,3-dienyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate has a molecular weight of 383.54 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 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-diolate is sourced from PubChem (CID 22942910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).