bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate

C26H38N4O4 — CID 153324496

IUPACbis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate
SMILESC1CCC2=NCCC[NH+]2CC1.C1CCC2=NCCC[NH+]2CC1.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/2C9H16N2.C8H6O4/c2*1-2-5-9-10-6-4-8-11(9)7-3-1;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*1-8H2;1-4H,(H,9,10)(H,11,12)
InChIKeyKPVDPRXXPCZGQG-UHFFFAOYSA-N
MW470.61 g/mol
LogP-1.09
Rot. Bonds2

About bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate

bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate (PubChem CID 153324496) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate.

Molecular Properties

Compound Namebis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate
PubChem CID153324496
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Namebis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate
SMILESC1CCC2=NCCC[NH+]2CC1.C1CCC2=NCCC[NH+]2CC1.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/2C9H16N2.C8H6O4/c2*1-2-5-9-10-6-4-8-11(9)7-3-1;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*1-8H2;1-4H,(H,9,10)(H,11,12)
InChIKeyKPVDPRXXPCZGQG-UHFFFAOYSA-N
XLogP-1.09
TPSA113.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate with MolForge

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Related Compounds

DBU orthophthalic acid
CID 131739175
Di(1,5,7-triazabicyclo[4.4.0]dec-5-ene).Phthalatetrihydrate
CID 139146503
Phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium)
CID 68669102
Bis(2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate
CID 69533973
phthalate;bis(1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium)
CID 69534006
Phthalate;bis(2,3,4,4-tetraethyl-1,5-dihydroimidazol-3-ium)
CID 69648039
2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 135332355
naphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium
CID 153324495
2-(3,3-dimethylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 157308716
2-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 157471261
2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 159747442
2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate
CID 160822642

Frequently Asked Questions

What is the IUPAC name of bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate?
The IUPAC name of bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate (CID 153324496) is bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate.
What is the SMILES notation for bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate?
The canonical SMILES for bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate is C1CCC2=NCCC[NH+]2CC1.C1CCC2=NCCC[NH+]2CC1.O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate?
The InChIKey is KPVDPRXXPCZGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H16N2.C8H6O4/c2*1-2-5-9-10-6-4-8-11(9)7-3-1;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*1-8H2;1-4H,(H,9,10)(H,11,12).
What are the key properties of bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate?
bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate has a molecular weight of 470.61 g/mol, XLogP of -1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate is sourced from PubChem (CID 153324496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).