(4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate

C34H34N4O2 — CID 20663838

IUPAC(4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate
SMILESCN1c2cccc3c(C4=C([O-])/C(=c5\ccc6c7c(cccc57)N(C)C(C)(C)[N+]=6C)C4=O)ccc(c23)N(C)C1(C)C
InChIInChI=1S/C34H34N4O2/c1-33(2)35(5)23-13-9-11-19-21(15-17-25(27(19)23)37(33)7)29-31(39)30(32(29)40)22-16-18-26-28-20(22)12-10-14-24(28)36(6)34(3,4)38(26)8/h9-18H,1-8H3
InChIKeyYIPUSQBZSWXORJ-UHFFFAOYSA-N
MW530.67 g/mol
LogP3.43
Rot. Bonds1

About (4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate

(4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate (PubChem CID 20663838) has the molecular formula C34H34N4O2 and a molecular weight of 530.67 g/mol. Its IUPAC name is (4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate
PubChem CID20663838
Molecular FormulaC34H34N4O2
Molecular Weight530.67 g/mol
Exact Mass530.27
IUPAC Name(4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate
SMILESCN1c2cccc3c(C4=C([O-])/C(=c5\ccc6c7c(cccc57)N(C)C(C)(C)[N+]=6C)C4=O)ccc(c23)N(C)C1(C)C
InChIInChI=1S/C34H34N4O2/c1-33(2)35(5)23-13-9-11-19-21(15-17-25(27(19)23)37(33)7)29-31(39)30(32(29)40)22-16-18-26-28-20(22)12-10-14-24(28)36(6)34(3,4)38(26)8/h9-18H,1-8H3
InChIKeyYIPUSQBZSWXORJ-UHFFFAOYSA-N
XLogP3.43
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate?
The IUPAC name of (4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate (CID 20663838) is (4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate.
What is the SMILES notation for (4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate?
The canonical SMILES for (4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate is CN1c2cccc3c(C4=C([O-])/C(=c5\ccc6c7c(cccc57)N(C)C(C)(C)[N+]=6C)C4=O)ccc(c23)N(C)C1(C)C.
What is the InChIKey of (4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate?
The InChIKey is YIPUSQBZSWXORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2/c1-33(2)35(5)23-13-9-11-19-21(15-17-25(27(19)23)37(33)7)29-31(39)30(32(29)40)22-16-18-26-28-20(22)12-10-14-24(28)36(6)34(3,4)38(26)8/h9-18H,1-8H3.
What are the key properties of (4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate?
(4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate has a molecular weight of 530.67 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-oxo-4-(1,2,2,3-tetramethylperimidin-3-ium-6-ylidene)-2-(1,2,2,3-tetramethylperimidin-6-yl)cyclobuten-1-olate is sourced from PubChem (CID 20663838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).