4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate

C18H30N4O6S2 — CID 102531374

IUPAC4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate
SMILESO=S(=O)([O-])CCCC[n+]1ccn(CCCCn2cc[n+](CCCCS(=O)(=O)[O-])c2)c1
InChIInChI=1S/C18H30N4O6S2/c23-29(24,25)15-5-3-9-21-13-11-19(17-21)7-1-2-8-20-12-14-22(18-20)10-4-6-16-30(26,27)28/h11-14,17-18H,1-10,15-16H2
InChIKeyQOJDAHIHSNQFAK-UHFFFAOYSA-N
MW462.59 g/mol
LogP-0.00
Rot. Bonds15

About 4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate

4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate (PubChem CID 102531374) has the molecular formula C18H30N4O6S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate
PubChem CID102531374
Molecular FormulaC18H30N4O6S2
Molecular Weight462.59 g/mol
Exact Mass462.16
IUPAC Name4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate
SMILESO=S(=O)([O-])CCCC[n+]1ccn(CCCCn2cc[n+](CCCCS(=O)(=O)[O-])c2)c1
InChIInChI=1S/C18H30N4O6S2/c23-29(24,25)15-5-3-9-21-13-11-19(17-21)7-1-2-8-20-12-14-22(18-20)10-4-6-16-30(26,27)28/h11-14,17-18H,1-10,15-16H2
InChIKeyQOJDAHIHSNQFAK-UHFFFAOYSA-N
XLogP-0.00
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate (CID 102531374) is 4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate is O=S(=O)([O-])CCCC[n+]1ccn(CCCCn2cc[n+](CCCCS(=O)(=O)[O-])c2)c1.
What is the InChIKey of 4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate?
The InChIKey is QOJDAHIHSNQFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O6S2/c23-29(24,25)15-5-3-9-21-13-11-19(17-21)7-1-2-8-20-12-14-22(18-20)10-4-6-16-30(26,27)28/h11-14,17-18H,1-10,15-16H2.
What are the key properties of 4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate?
4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 462.59 g/mol, XLogP of -0.00, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 102531374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).