2-heptadecyl-1H-benzimidazole;sulfuric acid

C24H44N2O8S2 — CID 70491996

IUPAC2-heptadecyl-1H-benzimidazole;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCc1nc2ccccc2[nH]1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C24H40N2.2H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-25-22-19-17-18-20-23(22)26-24;2*1-5(2,3)4/h17-20H,2-16,21H2,1H3,(H,25,26);2*(H2,1,2,3,4)
InChIKeyXXHMXAKFFDJTPN-UHFFFAOYSA-N
MW552.76 g/mol
LogP6.67
Rot. Bonds16

About 2-heptadecyl-1H-benzimidazole;sulfuric acid

2-heptadecyl-1H-benzimidazole;sulfuric acid (PubChem CID 70491996) has the molecular formula C24H44N2O8S2 and a molecular weight of 552.76 g/mol. Its IUPAC name is 2-heptadecyl-1H-benzimidazole;sulfuric acid.

Molecular Properties

Compound Name2-heptadecyl-1H-benzimidazole;sulfuric acid
PubChem CID70491996
Molecular FormulaC24H44N2O8S2
Molecular Weight552.76 g/mol
Exact Mass552.25
IUPAC Name2-heptadecyl-1H-benzimidazole;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCc1nc2ccccc2[nH]1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C24H40N2.2H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-25-22-19-17-18-20-23(22)26-24;2*1-5(2,3)4/h17-20H,2-16,21H2,1H3,(H,25,26);2*(H2,1,2,3,4)
InChIKeyXXHMXAKFFDJTPN-UHFFFAOYSA-N
XLogP6.67
TPSA177.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 56.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-1H-benzimidazole;sulfuric acid?
The IUPAC name of 2-heptadecyl-1H-benzimidazole;sulfuric acid (CID 70491996) is 2-heptadecyl-1H-benzimidazole;sulfuric acid.
What is the SMILES notation for 2-heptadecyl-1H-benzimidazole;sulfuric acid?
The canonical SMILES for 2-heptadecyl-1H-benzimidazole;sulfuric acid is CCCCCCCCCCCCCCCCCc1nc2ccccc2[nH]1.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of 2-heptadecyl-1H-benzimidazole;sulfuric acid?
The InChIKey is XXHMXAKFFDJTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2.2H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-25-22-19-17-18-20-23(22)26-24;2*1-5(2,3)4/h17-20H,2-16,21H2,1H3,(H,25,26);2*(H2,1,2,3,4).
What are the key properties of 2-heptadecyl-1H-benzimidazole;sulfuric acid?
2-heptadecyl-1H-benzimidazole;sulfuric acid has a molecular weight of 552.76 g/mol, XLogP of 6.67, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-1H-benzimidazole;sulfuric acid is sourced from PubChem (CID 70491996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).