7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline

C30H36N2O2S — CID 139772929

IUPAC7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline
SMILESCCCCCCOc1ccc2c(Sc3ccnc4cc(OCCCCCC)ccc34)ccnc2c1
InChIInChI=1S/C30H36N2O2S/c1-3-5-7-9-19-33-23-11-13-25-27(21-23)31-17-15-29(25)35-30-16-18-32-28-22-24(12-14-26(28)30)34-20-10-8-6-4-2/h11-18,21-22H,3-10,19-20H2,1-2H3
InChIKeyHPHPDIRZSJRAKJ-UHFFFAOYSA-N
MW488.70 g/mol
LogP8.85
Rot. Bonds14

About 7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline

7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline (PubChem CID 139772929) has the molecular formula C30H36N2O2S and a molecular weight of 488.70 g/mol. Its IUPAC name is 7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline.

Molecular Properties

Compound Name7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline
PubChem CID139772929
Molecular FormulaC30H36N2O2S
Molecular Weight488.70 g/mol
Exact Mass488.25
IUPAC Name7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline
SMILESCCCCCCOc1ccc2c(Sc3ccnc4cc(OCCCCCC)ccc34)ccnc2c1
InChIInChI=1S/C30H36N2O2S/c1-3-5-7-9-19-33-23-11-13-25-27(21-23)31-17-15-29(25)35-30-16-18-32-28-22-24(12-14-26(28)30)34-20-10-8-6-4-2/h11-18,21-22H,3-10,19-20H2,1-2H3
InChIKeyHPHPDIRZSJRAKJ-UHFFFAOYSA-N
XLogP8.85
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-7-hexoxyquinoline
CID 78323998
N',N'-diethyl-N-(7-hexoxyquinolin-4-yl)ethane-1,2-diamine
CID 78324298
4-bromo-7-propoxyquinoline
CID 119087802
2,6,9,10-tetra(nonoxy)anthracene
CID 139930263
6-tridecoxyquinoline
CID 174908858
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-heptoxybenzene-1,2-diamine
CID 54795786
1,4-dipentoxybenzene
CID 18314717
4-decoxypyridine-2-carboxylic acid
CID 152529644
1,3-dihexadecoxybenzene
CID 12686834
7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 102053272

Frequently Asked Questions

What is the IUPAC name of 7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline?
The IUPAC name of 7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline (CID 139772929) is 7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline.
What is the SMILES notation for 7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline?
The canonical SMILES for 7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline is CCCCCCOc1ccc2c(Sc3ccnc4cc(OCCCCCC)ccc34)ccnc2c1.
What is the InChIKey of 7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline?
The InChIKey is HPHPDIRZSJRAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2S/c1-3-5-7-9-19-33-23-11-13-25-27(21-23)31-17-15-29(25)35-30-16-18-32-28-22-24(12-14-26(28)30)34-20-10-8-6-4-2/h11-18,21-22H,3-10,19-20H2,1-2H3.
What are the key properties of 7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline?
7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline has a molecular weight of 488.70 g/mol, XLogP of 8.85, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexoxy-4-(7-hexoxyquinolin-4-yl)sulfanylquinoline is sourced from PubChem (CID 139772929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).