[6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate

C34H31N4O7S- — CID 20702767

IUPAC[6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate
SMILESCCC1(CC)N=c2cc/c(=C3\C(=O)C(=O)C(c4ccc5c6c(cccc46)NC(CC)(COS(=O)(=O)[O-])N5)=C3O)c3cccc(c23)N1
InChIInChI=1S/C34H32N4O7S/c1-4-33(5-2)35-22-11-7-9-18-20(13-15-24(36-33)26(18)22)28-30(39)29(32(41)31(28)40)21-14-16-25-27-19(21)10-8-12-23(27)37-34(6-3,38-25)17-45-46(42,43)44/h7-16,35,37-39H,4-6,17H2,1-3H3,(H,42,43,44)/p-1/b28-20+
InChIKeyMVDRCLWFZNCAPZ-VFCFBJKWSA-M
MW639.71 g/mol
LogP4.25
Rot. Bonds7

About [6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate

[6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate (PubChem CID 20702767) has the molecular formula C34H31N4O7S- and a molecular weight of 639.71 g/mol. Its IUPAC name is [6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate.

Molecular Properties

Compound Name[6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate
PubChem CID20702767
Molecular FormulaC34H31N4O7S-
Molecular Weight639.71 g/mol
Exact Mass639.19
IUPAC Name[6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate
SMILESCCC1(CC)N=c2cc/c(=C3\C(=O)C(=O)C(c4ccc5c6c(cccc46)NC(CC)(COS(=O)(=O)[O-])N5)=C3O)c3cccc(c23)N1
InChIInChI=1S/C34H32N4O7S/c1-4-33(5-2)35-22-11-7-9-18-20(13-15-24(36-33)26(18)22)28-30(39)29(32(41)31(28)40)21-14-16-25-27-19(21)10-8-12-23(27)37-34(6-3,38-25)17-45-46(42,43)44/h7-16,35,37-39H,4-6,17H2,1-3H3,(H,42,43,44)/p-1/b28-20+
InChIKeyMVDRCLWFZNCAPZ-VFCFBJKWSA-M
XLogP4.25
TPSA169.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate?
The IUPAC name of [6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate (CID 20702767) is [6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate.
What is the SMILES notation for [6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate?
The canonical SMILES for [6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate is CCC1(CC)N=c2cc/c(=C3\C(=O)C(=O)C(c4ccc5c6c(cccc46)NC(CC)(COS(=O)(=O)[O-])N5)=C3O)c3cccc(c23)N1.
What is the InChIKey of [6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate?
The InChIKey is MVDRCLWFZNCAPZ-VFCFBJKWSA-M. The full InChI is InChI=1S/C34H32N4O7S/c1-4-33(5-2)35-22-11-7-9-18-20(13-15-24(36-33)26(18)22)28-30(39)29(32(41)31(28)40)21-14-16-25-27-19(21)10-8-12-23(27)37-34(6-3,38-25)17-45-46(42,43)44/h7-16,35,37-39H,4-6,17H2,1-3H3,(H,42,43,44)/p-1/b28-20+.
What are the key properties of [6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate?
[6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate has a molecular weight of 639.71 g/mol, XLogP of 4.25, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3E)-3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-ethyl-1,3-dihydroperimidin-2-yl]methyl sulfate is sourced from PubChem (CID 20702767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).