2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate

C36H42N4O2-2 — CID 20710427

IUPAC2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
SMILESCCCCC1(CCCC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(C)(C)N6)C4[O-])ccc(c23)N1
InChIInChI=1S/C36H42N4O2/c1-5-7-19-36(20-8-6-2)39-26-14-10-12-22-24(16-18-28(40-36)30(22)26)32-33(41)31(34(32)42)23-15-17-27-29-21(23)11-9-13-25(29)37-35(3,4)38-27/h9-18,31-34,37-40H,5-8,19-20H2,1-4H3/q-2
InChIKeyBNHOLNNSGLHJBS-UHFFFAOYSA-N
MW562.76 g/mol
LogP6.82
Rot. Bonds8

About 2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate

2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate (PubChem CID 20710427) has the molecular formula C36H42N4O2-2 and a molecular weight of 562.76 g/mol. Its IUPAC name is 2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
PubChem CID20710427
Molecular FormulaC36H42N4O2-2
Molecular Weight562.76 g/mol
Exact Mass562.33
IUPAC Name2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
SMILESCCCCC1(CCCC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(C)(C)N6)C4[O-])ccc(c23)N1
InChIInChI=1S/C36H42N4O2/c1-5-7-19-36(20-8-6-2)39-26-14-10-12-22-24(16-18-28(40-36)30(22)26)32-33(41)31(34(32)42)23-15-17-27-29-21(23)11-9-13-25(29)37-35(3,4)38-27/h9-18,31-34,37-40H,5-8,19-20H2,1-4H3/q-2
InChIKeyBNHOLNNSGLHJBS-UHFFFAOYSA-N
XLogP6.82
TPSA94.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?
The IUPAC name of 2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate (CID 20710427) is 2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate.
What is the SMILES notation for 2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?
The canonical SMILES for 2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate is CCCCC1(CCCC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(C)(C)N6)C4[O-])ccc(c23)N1.
What is the InChIKey of 2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?
The InChIKey is BNHOLNNSGLHJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O2/c1-5-7-19-36(20-8-6-2)39-26-14-10-12-22-24(16-18-28(40-36)30(22)26)32-33(41)31(34(32)42)23-15-17-27-29-21(23)11-9-13-25(29)37-35(3,4)38-27/h9-18,31-34,37-40H,5-8,19-20H2,1-4H3/q-2.
What are the key properties of 2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?
2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate has a molecular weight of 562.76 g/mol, XLogP of 6.82, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate is sourced from PubChem (CID 20710427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).