1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid

C15H21N3O7S — CID 87195776

IUPAC1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2C(=O)C=CC2=O)CC1.[H]/N=C/CC(/C=N/[H])S(=O)(=O)O
InChIInChI=1S/C11H13NO4.C4H8N2O3S/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16;5-2-1-4(3-6)10(7,8)9/h5-8H,1-4H2,(H,15,16);2-6H,1H2,(H,7,8,9)/b;5-2+,6-3+
InChIKeyOCMVLZRWHFQHQI-WUDGHMFLSA-N
MW387.41 g/mol
LogP0.49
Rot. Bonds6

About 1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid

1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 87195776) has the molecular formula C15H21N3O7S and a molecular weight of 387.41 g/mol. Its IUPAC name is 1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
PubChem CID87195776
Molecular FormulaC15H21N3O7S
Molecular Weight387.41 g/mol
Exact Mass387.11
IUPAC Name1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2C(=O)C=CC2=O)CC1.[H]/N=C/CC(/C=N/[H])S(=O)(=O)O
InChIInChI=1S/C11H13NO4.C4H8N2O3S/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16;5-2-1-4(3-6)10(7,8)9/h5-8H,1-4H2,(H,15,16);2-6H,1H2,(H,7,8,9)/b;5-2+,6-3+
InChIKeyOCMVLZRWHFQHQI-WUDGHMFLSA-N
XLogP0.49
TPSA176.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid (CID 87195776) is 1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(N2C(=O)C=CC2=O)CC1.[H]/N=C/CC(/C=N/[H])S(=O)(=O)O.
What is the InChIKey of 1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is OCMVLZRWHFQHQI-WUDGHMFLSA-N. The full InChI is InChI=1S/C11H13NO4.C4H8N2O3S/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16;5-2-1-4(3-6)10(7,8)9/h5-8H,1-4H2,(H,15,16);2-6H,1H2,(H,7,8,9)/b;5-2+,6-3+.
What are the key properties of 1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diiminobutane-2-sulfonic acid;4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87195776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).