adamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium

C19H27N2O3S+ — CID 6611259

IUPACadamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium
SMILESCn1c[n+](C)c2ccccc21.O=S(=O)(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H16O3S.C9H11N2/c11-14(12,13)10-4-7-1-8(5-10)3-9(2-7)6-10;1-10-7-11(2)9-6-4-3-5-8(9)10/h7-9H,1-6H2,(H,11,12,13);3-7H,1-2H3/q;+1
InChIKeyXHJGCZQXDQWMGJ-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.85
Rot. Bonds1

About adamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium

adamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium (PubChem CID 6611259) has the molecular formula C19H27N2O3S+ and a molecular weight of 363.50 g/mol. Its IUPAC name is adamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium.

Molecular Properties

Compound Nameadamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium
PubChem CID6611259
Molecular FormulaC19H27N2O3S+
Molecular Weight363.50 g/mol
Exact Mass363.17
IUPAC Nameadamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium
SMILESCn1c[n+](C)c2ccccc21.O=S(=O)(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H16O3S.C9H11N2/c11-14(12,13)10-4-7-1-8(5-10)3-9(2-7)6-10;1-10-7-11(2)9-6-4-3-5-8(9)10/h7-9H,1-6H2,(H,11,12,13);3-7H,1-2H3/q;+1
InChIKeyXHJGCZQXDQWMGJ-UHFFFAOYSA-N
XLogP2.85
TPSA63.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 adamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium?
The IUPAC name of adamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium (CID 6611259) is adamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium.
What is the SMILES notation for adamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium?
The canonical SMILES for adamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium is Cn1c[n+](C)c2ccccc21.O=S(=O)(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium?
The InChIKey is XHJGCZQXDQWMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S.C9H11N2/c11-14(12,13)10-4-7-1-8(5-10)3-9(2-7)6-10;1-10-7-11(2)9-6-4-3-5-8(9)10/h7-9H,1-6H2,(H,11,12,13);3-7H,1-2H3/q;+1.
What are the key properties of adamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium?
adamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium has a molecular weight of 363.50 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium is sourced from PubChem (CID 6611259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).