[2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate

C16H15NO17S4 — CID 11320257

IUPAC[2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate
SMILESO=C(c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1)N1CCc2cc(OS(=O)(=O)O)c(OS(=O)(=O)O)cc2C1
InChIInChI=1S/C16H15NO17S4/c18-16(10-1-2-12(31-35(19,20)21)13(6-10)32-36(22,23)24)17-4-3-9-5-14(33-37(25,26)27)15(7-11(9)8-17)34-38(28,29)30/h1-2,5-7H,3-4,8H2,(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyHIDDZWIXPIMBHA-UHFFFAOYSA-N
MW621.55 g/mol
LogP-0.39
Rot. Bonds9

About [2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate

[2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate (PubChem CID 11320257) has the molecular formula C16H15NO17S4 and a molecular weight of 621.55 g/mol. Its IUPAC name is [2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate
PubChem CID11320257
Molecular FormulaC16H15NO17S4
Molecular Weight621.55 g/mol
Exact Mass620.92
IUPAC Name[2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate
SMILESO=C(c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1)N1CCc2cc(OS(=O)(=O)O)c(OS(=O)(=O)O)cc2C1
InChIInChI=1S/C16H15NO17S4/c18-16(10-1-2-12(31-35(19,20)21)13(6-10)32-36(22,23)24)17-4-3-9-5-14(33-37(25,26)27)15(7-11(9)8-17)34-38(28,29)30/h1-2,5-7H,3-4,8H2,(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyHIDDZWIXPIMBHA-UHFFFAOYSA-N
XLogP-0.39
TPSA274.71 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.55
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate with MolForge

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-quinoxalin-6-ylmethanone
CID 110690549
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644282
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one
CID 42093802
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 91827506
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
CID 71898676
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 4868821
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 27515137
[4-(aminomethyl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119266159
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate?
The IUPAC name of [2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate (CID 11320257) is [2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate.
What is the SMILES notation for [2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate?
The canonical SMILES for [2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate is O=C(c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1)N1CCc2cc(OS(=O)(=O)O)c(OS(=O)(=O)O)cc2C1.
What is the InChIKey of [2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate?
The InChIKey is HIDDZWIXPIMBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO17S4/c18-16(10-1-2-12(31-35(19,20)21)13(6-10)32-36(22,23)24)17-4-3-9-5-14(33-37(25,26)27)15(7-11(9)8-17)34-38(28,29)30/h1-2,5-7H,3-4,8H2,(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30).
What are the key properties of [2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate?
[2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate has a molecular weight of 621.55 g/mol, XLogP of -0.39, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate is sourced from PubChem (CID 11320257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).