bis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate

C22H38N6O7 — CID 139146503

IUPACbis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate
SMILESC1CNC2=[N+](C1)CCCN2.C1CNC2=[N+](C1)CCCN2.O.O.O.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C7H13N3.3H2O/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-3-8-7-9-4-2-6-10(7)5-1;;;/h1-4H,(H,9,10)(H,11,12);2*1-6H2,(H,8,9);3*1H2
InChIKeyFYHQCNJSSHIRHA-UHFFFAOYSA-N
MW498.58 g/mol
LogP-5.38
Rot. Bonds2

About bis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate

bis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate (PubChem CID 139146503) has the molecular formula C22H38N6O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is bis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate.

Molecular Properties

Compound Namebis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate
PubChem CID139146503
Molecular FormulaC22H38N6O7
Molecular Weight498.58 g/mol
Exact Mass498.28
IUPAC Namebis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate
SMILESC1CNC2=[N+](C1)CCCN2.C1CNC2=[N+](C1)CCCN2.O.O.O.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C7H13N3.3H2O/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-3-8-7-9-4-2-6-10(7)5-1;;;/h1-4H,(H,9,10)(H,11,12);2*1-6H2,(H,8,9);3*1H2
InChIKeyFYHQCNJSSHIRHA-UHFFFAOYSA-N
XLogP-5.38
TPSA228.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 5-5.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Phthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium)
CID 21185432
phthalate;bis(1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium)
CID 69534006
bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate
CID 153324496
bis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate
CID 160913395
2-(4-Hydroxybutanoyl)benzoate;1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium
CID 161890617
benzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
CID 170308571
1,2-Diethylguanidine;lead(2+);phthalate
CID 176263065

Frequently Asked Questions

What is the IUPAC name of bis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate?
The IUPAC name of bis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate (CID 139146503) is bis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate.
What is the SMILES notation for bis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate?
The canonical SMILES for bis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate is C1CNC2=[N+](C1)CCCN2.C1CNC2=[N+](C1)CCCN2.O.O.O.O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of bis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate?
The InChIKey is FYHQCNJSSHIRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C7H13N3.3H2O/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-3-8-7-9-4-2-6-10(7)5-1;;;/h1-4H,(H,9,10)(H,11,12);2*1-6H2,(H,8,9);3*1H2.
What are the key properties of bis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate?
bis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate has a molecular weight of 498.58 g/mol, XLogP of -5.38, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium);phthalate;trihydrate is sourced from PubChem (CID 139146503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).