6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol

C18H18N4O2S — CID 89150470

IUPAC6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol
SMILES[H]/N=C1\C=CC=C\C1=N\N(C)c1ccc2c(OCCS)nccc2c1O
InChIInChI=1S/C18H18N4O2S/c1-22(21-15-5-3-2-4-14(15)19)16-7-6-13-12(17(16)23)8-9-20-18(13)24-10-11-25/h2-9,19,23,25H,10-11H2,1H3/b19-14+,21-15-
InChIKeyMUJKXQMJJHKFSN-DFRYGGHUSA-N
MW354.44 g/mol
LogP3.19
Rot. Bonds5

About 6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol

6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol (PubChem CID 89150470) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol.

Molecular Properties

Compound Name6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol
PubChem CID89150470
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol
SMILES[H]/N=C1\C=CC=C\C1=N\N(C)c1ccc2c(OCCS)nccc2c1O
InChIInChI=1S/C18H18N4O2S/c1-22(21-15-5-3-2-4-14(15)19)16-7-6-13-12(17(16)23)8-9-20-18(13)24-10-11-25/h2-9,19,23,25H,10-11H2,1H3/b19-14+,21-15-
InChIKeyMUJKXQMJJHKFSN-DFRYGGHUSA-N
XLogP3.19
TPSA81.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol?
The IUPAC name of 6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol (CID 89150470) is 6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol.
What is the SMILES notation for 6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol?
The canonical SMILES for 6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol is [H]/N=C1\C=CC=C\C1=N\N(C)c1ccc2c(OCCS)nccc2c1O.
What is the InChIKey of 6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol?
The InChIKey is MUJKXQMJJHKFSN-DFRYGGHUSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-22(21-15-5-3-2-4-14(15)19)16-7-6-13-12(17(16)23)8-9-20-18(13)24-10-11-25/h2-9,19,23,25H,10-11H2,1H3/b19-14+,21-15-.
What are the key properties of 6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol?
6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol has a molecular weight of 354.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol is sourced from PubChem (CID 89150470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).