4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid

C10H17NO6S2 — CID 20550287

IUPAC4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid
SMILESCCCCC1(S(=O)(=O)O)C=C(S(=O)(=O)O)C=CC1N
InChIInChI=1S/C10H17NO6S2/c1-2-3-6-10(19(15,16)17)7-8(18(12,13)14)4-5-9(10)11/h4-5,7,9H,2-3,6,11H2,1H3,(H,12,13,14)(H,15,16,17)
InChIKeyJFRQCBSPPQFOKF-UHFFFAOYSA-N
MW311.38 g/mol
LogP0.47
Rot. Bonds5

About 4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid

4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid (PubChem CID 20550287) has the molecular formula C10H17NO6S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid
PubChem CID20550287
Molecular FormulaC10H17NO6S2
Molecular Weight311.38 g/mol
Exact Mass311.05
IUPAC Name4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid
SMILESCCCCC1(S(=O)(=O)O)C=C(S(=O)(=O)O)C=CC1N
InChIInChI=1S/C10H17NO6S2/c1-2-3-6-10(19(15,16)17)7-8(18(12,13)14)4-5-9(10)11/h4-5,7,9H,2-3,6,11H2,1H3,(H,12,13,14)(H,15,16,17)
InChIKeyJFRQCBSPPQFOKF-UHFFFAOYSA-N
XLogP0.47
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid?
The IUPAC name of 4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid (CID 20550287) is 4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid.
What is the SMILES notation for 4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid?
The canonical SMILES for 4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid is CCCCC1(S(=O)(=O)O)C=C(S(=O)(=O)O)C=CC1N.
What is the InChIKey of 4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid?
The InChIKey is JFRQCBSPPQFOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6S2/c1-2-3-6-10(19(15,16)17)7-8(18(12,13)14)4-5-9(10)11/h4-5,7,9H,2-3,6,11H2,1H3,(H,12,13,14)(H,15,16,17).
What are the key properties of 4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid?
4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid has a molecular weight of 311.38 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-butylcyclohexa-1,5-diene-1,3-disulfonic acid is sourced from PubChem (CID 20550287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).