5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride

C17H19ClNO4+ — CID 25165618

IUPAC5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride
SMILESCl.Oc1cc2c(cc1O)C1Cc3ccc(O)c(O)c3C[NH+]1CC2
InChIInChI=1S/C17H17NO4.ClH/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22;/h1-2,6-7,13,19-22H,3-5,8H2;1H/p+1
InChIKeyKTIPNRVQZXOPBP-UHFFFAOYSA-O
MW336.80 g/mol
LogP1.17
Rot. Bonds

About 5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride

5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride (PubChem CID 25165618) has the molecular formula C17H19ClNO4+ and a molecular weight of 336.80 g/mol. Its IUPAC name is 5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride.

Molecular Properties

Compound Name5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride
PubChem CID25165618
Molecular FormulaC17H19ClNO4+
Molecular Weight336.80 g/mol
Exact Mass336.10
IUPAC Name5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride
SMILESCl.Oc1cc2c(cc1O)C1Cc3ccc(O)c(O)c3C[NH+]1CC2
InChIInChI=1S/C17H17NO4.ClH/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22;/h1-2,6-7,13,19-22H,3-5,8H2;1H/p+1
InChIKeyKTIPNRVQZXOPBP-UHFFFAOYSA-O
XLogP1.17
TPSA85.36 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride?
The IUPAC name of 5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride (CID 25165618) is 5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride.
What is the SMILES notation for 5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride?
The canonical SMILES for 5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride is Cl.Oc1cc2c(cc1O)C1Cc3ccc(O)c(O)c3C[NH+]1CC2.
What is the InChIKey of 5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride?
The InChIKey is KTIPNRVQZXOPBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17NO4.ClH/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22;/h1-2,6-7,13,19-22H,3-5,8H2;1H/p+1.
What are the key properties of 5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride?
5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride has a molecular weight of 336.80 g/mol, XLogP of 1.17, 0 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride is sourced from PubChem (CID 25165618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).