(4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate

C44H50N4O2 — CID 171729360

IUPAC(4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate
SMILESCC1CC(C)CC2(C1)N(C)c1cccc3c(C4=C([O-])/C(=c5/ccc6c7c(cccc57)N(C)C5(CC(C)CC(C)C5)[N+]=6C)C4=O)ccc(c13)N2C
InChIInChI=1S/C44H50N4O2/c1-25-19-26(2)22-43(21-25)45(5)33-13-9-11-29-31(15-17-35(37(29)33)47(43)7)39-41(49)40(42(39)50)32-16-18-36-38-30(32)12-10-14-34(38)46(6)44(48(36)8)23-27(3)20-28(4)24-44/h9-18,25-28H,19-24H2,1-8H3
InChIKeyACKRQMSVJSWXLT-UHFFFAOYSA-N
MW666.91 g/mol
LogP6.26
Rot. Bonds1

About (4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate

(4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate (PubChem CID 171729360) has the molecular formula C44H50N4O2 and a molecular weight of 666.91 g/mol. Its IUPAC name is (4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate
PubChem CID171729360
Molecular FormulaC44H50N4O2
Molecular Weight666.91 g/mol
Exact Mass666.39
IUPAC Name(4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate
SMILESCC1CC(C)CC2(C1)N(C)c1cccc3c(C4=C([O-])/C(=c5/ccc6c7c(cccc57)N(C)C5(CC(C)CC(C)C5)[N+]=6C)C4=O)ccc(c13)N2C
InChIInChI=1S/C44H50N4O2/c1-25-19-26(2)22-43(21-25)45(5)33-13-9-11-29-31(15-17-35(37(29)33)47(43)7)39-41(49)40(42(39)50)32-16-18-36-38-30(32)12-10-14-34(38)46(6)44(48(36)8)23-27(3)20-28(4)24-44/h9-18,25-28H,19-24H2,1-8H3
InChIKeyACKRQMSVJSWXLT-UHFFFAOYSA-N
XLogP6.26
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.91
LogP ≤ 56.26
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'}

Analyze (4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate?
The IUPAC name of (4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate (CID 171729360) is (4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate.
What is the SMILES notation for (4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate?
The canonical SMILES for (4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate is CC1CC(C)CC2(C1)N(C)c1cccc3c(C4=C([O-])/C(=c5/ccc6c7c(cccc57)N(C)C5(CC(C)CC(C)C5)[N+]=6C)C4=O)ccc(c13)N2C.
What is the InChIKey of (4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate?
The InChIKey is ACKRQMSVJSWXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O2/c1-25-19-26(2)22-43(21-25)45(5)33-13-9-11-29-31(15-17-35(37(29)33)47(43)7)39-41(49)40(42(39)50)32-16-18-36-38-30(32)12-10-14-34(38)46(6)44(48(36)8)23-27(3)20-28(4)24-44/h9-18,25-28H,19-24H2,1-8H3.
What are the key properties of (4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate?
(4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate has a molecular weight of 666.91 g/mol, XLogP of 6.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate is sourced from PubChem (CID 171729360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).