3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline

C32H44N2OS — CID 142401976

IUPAC3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline
SMILESC=C(C=C=O)Cc1ccccc1.CC.CCC.CSc1ccc(N)cc1.c1ccc2c(c1)CCNC2
InChIInChI=1S/C11H10O.C9H11N.C7H9NS.C3H8.C2H6/c1-10(7-8-12)9-11-5-3-2-4-6-11;1-2-4-9-7-10-6-5-8(9)3-1;1-9-7-4-2-6(8)3-5-7;1-3-2;1-2/h2-7H,1,9H2;1-4,10H,5-7H2;2-5H,8H2,1H3;3H2,1-2H3;1-2H3
InChIKeyWZSUETDDSHROIY-UHFFFAOYSA-N
MW504.78 g/mol
LogP7.94
Rot. Bonds4

About 3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline

3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline (PubChem CID 142401976) has the molecular formula C32H44N2OS and a molecular weight of 504.78 g/mol. Its IUPAC name is 3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline
PubChem CID142401976
Molecular FormulaC32H44N2OS
Molecular Weight504.78 g/mol
Exact Mass504.32
IUPAC Name3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline
SMILESC=C(C=C=O)Cc1ccccc1.CC.CCC.CSc1ccc(N)cc1.c1ccc2c(c1)CCNC2
InChIInChI=1S/C11H10O.C9H11N.C7H9NS.C3H8.C2H6/c1-10(7-8-12)9-11-5-3-2-4-6-11;1-2-4-9-7-10-6-5-8(9)3-1;1-9-7-4-2-6(8)3-5-7;1-3-2;1-2/h2-7H,1,9H2;1-4,10H,5-7H2;2-5H,8H2,1H3;3H2,1-2H3;1-2H3
InChIKeyWZSUETDDSHROIY-UHFFFAOYSA-N
XLogP7.94
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline (CID 142401976) is 3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline is C=C(C=C=O)Cc1ccccc1.CC.CCC.CSc1ccc(N)cc1.c1ccc2c(c1)CCNC2.
What is the InChIKey of 3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline?
The InChIKey is WZSUETDDSHROIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O.C9H11N.C7H9NS.C3H8.C2H6/c1-10(7-8-12)9-11-5-3-2-4-6-11;1-2-4-9-7-10-6-5-8(9)3-1;1-9-7-4-2-6(8)3-5-7;1-3-2;1-2/h2-7H,1,9H2;1-4,10H,5-7H2;2-5H,8H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of 3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline?
3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline has a molecular weight of 504.78 g/mol, XLogP of 7.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 142401976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).