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

C38H46N4O2-2 — CID 20710429

IUPAC2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dipentyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
SMILESCCCCCC1(CCCCC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(C)(C)N6)C4[O-])ccc(c23)N1
InChIInChI=1S/C38H46N4O2/c1-5-7-9-21-38(22-10-8-6-2)41-28-16-12-14-24-26(18-20-30(42-38)32(24)28)34-35(43)33(36(34)44)25-17-19-29-31-23(25)13-11-15-27(31)39-37(3,4)40-29/h11-20,33-36,39-42H,5-10,21-22H2,1-4H3/q-2
InChIKeySJTYISXZYNMLPQ-UHFFFAOYSA-N
MW590.81 g/mol
LogP7.60
Rot. Bonds10

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

2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dipentyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate (PubChem CID 20710429) has the molecular formula C38H46N4O2-2 and a molecular weight of 590.81 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dipentyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dipentyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
PubChem CID20710429
Molecular FormulaC38H46N4O2-2
Molecular Weight590.81 g/mol
Exact Mass590.36
IUPAC Name2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dipentyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
SMILESCCCCCC1(CCCCC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(C)(C)N6)C4[O-])ccc(c23)N1
InChIInChI=1S/C38H46N4O2/c1-5-7-9-21-38(22-10-8-6-2)41-28-16-12-14-24-26(18-20-30(42-38)32(24)28)34-35(43)33(36(34)44)25-17-19-29-31-23(25)13-11-15-27(31)39-37(3,4)40-29/h11-20,33-36,39-42H,5-10,21-22H2,1-4H3/q-2
InChIKeySJTYISXZYNMLPQ-UHFFFAOYSA-N
XLogP7.60
TPSA94.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 57.60
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 2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dipentyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?
The IUPAC name of 2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dipentyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate (CID 20710429) is 2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dipentyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dipentyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dipentyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate is CCCCCC1(CCCCC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(C)(C)N6)C4[O-])ccc(c23)N1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dipentyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?
The InChIKey is SJTYISXZYNMLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O2/c1-5-7-9-21-38(22-10-8-6-2)41-28-16-12-14-24-26(18-20-30(42-38)32(24)28)34-35(43)33(36(34)44)25-17-19-29-31-23(25)13-11-15-27(31)39-37(3,4)40-29/h11-20,33-36,39-42H,5-10,21-22H2,1-4H3/q-2.
What are the key properties of 2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dipentyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?
2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dipentyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate has a molecular weight of 590.81 g/mol, XLogP of 7.60, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dipentyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate is sourced from PubChem (CID 20710429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).