(4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one

C50H66N4O2 — CID 21351672

IUPAC(4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one
SMILESCCCCCCCCCCCC1(C)N=c2/c(=C3\C(=O)C(c4ccc5cccc6c5c4NC(C)(CCCCCCCCCCC)N6)=C3O)ccc3cccc(c23)N1
InChIInChI=1S/C50H66N4O2/c1-5-7-9-11-13-15-17-19-21-33-49(3)51-39-27-23-25-35-29-31-37(45(53-49)41(35)39)43-47(55)44(48(43)56)38-32-30-36-26-24-28-40-42(36)46(38)54-50(4,52-40)34-22-20-18-16-14-12-10-8-6-2/h23-32,51-53,55H,5-22,33-34H2,1-4H3/b44-38-
InChIKeyTZCPCOXYQOFJFS-XUMWXMTGSA-N
MW755.10 g/mol
LogP12.85
Rot. Bonds21

About (4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one

(4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one (PubChem CID 21351672) has the molecular formula C50H66N4O2 and a molecular weight of 755.10 g/mol. Its IUPAC name is (4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one
PubChem CID21351672
Molecular FormulaC50H66N4O2
Molecular Weight755.10 g/mol
Exact Mass754.52
IUPAC Name(4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one
SMILESCCCCCCCCCCCC1(C)N=c2/c(=C3\C(=O)C(c4ccc5cccc6c5c4NC(C)(CCCCCCCCCCC)N6)=C3O)ccc3cccc(c23)N1
InChIInChI=1S/C50H66N4O2/c1-5-7-9-11-13-15-17-19-21-33-49(3)51-39-27-23-25-35-29-31-37(45(53-49)41(35)39)43-47(55)44(48(43)56)38-32-30-36-26-24-28-40-42(36)46(38)54-50(4,52-40)34-22-20-18-16-14-12-10-8-6-2/h23-32,51-53,55H,5-22,33-34H2,1-4H3/b44-38-
InChIKeyTZCPCOXYQOFJFS-XUMWXMTGSA-N
XLogP12.85
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.10
LogP ≤ 512.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one?
The IUPAC name of (4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one (CID 21351672) is (4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one.
What is the SMILES notation for (4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one?
The canonical SMILES for (4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one is CCCCCCCCCCCC1(C)N=c2/c(=C3\C(=O)C(c4ccc5cccc6c5c4NC(C)(CCCCCCCCCCC)N6)=C3O)ccc3cccc(c23)N1.
What is the InChIKey of (4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one?
The InChIKey is TZCPCOXYQOFJFS-XUMWXMTGSA-N. The full InChI is InChI=1S/C50H66N4O2/c1-5-7-9-11-13-15-17-19-21-33-49(3)51-39-27-23-25-35-29-31-37(45(53-49)41(35)39)43-47(55)44(48(43)56)38-32-30-36-26-24-28-40-42(36)46(38)54-50(4,52-40)34-22-20-18-16-14-12-10-8-6-2/h23-32,51-53,55H,5-22,33-34H2,1-4H3/b44-38-.
What are the key properties of (4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one?
(4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one has a molecular weight of 755.10 g/mol, XLogP of 12.85, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-hydroxy-2-(2-methyl-2-undecyl-1,3-dihydroperimidin-4-yl)-4-(2-methyl-2-undecyl-1H-perimidin-4-ylidene)cyclobut-2-en-1-one is sourced from PubChem (CID 21351672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).