ethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline

C31H48N2S — CID 177358736

IUPACethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline
SMILESC=C/C=C(\C)C(=C)CC.CC.CC.CCc1nsc2ccccc12.Cc1ccccc1N(C)C
InChIInChI=1S/C9H9NS.C9H13N.C9H14.2C2H6/c1-2-8-7-5-3-4-6-9(7)11-10-8;1-8-6-4-5-7-9(8)10(2)3;1-5-7-9(4)8(3)6-2;2*1-2/h3-6H,2H2,1H3;4-7H,1-3H3;5,7H,1,3,6H2,2,4H3;2*1-2H3/b;;9-7+;;
InChIKeyZBLRHLFEVXBYIX-MNIFYHRBSA-N
MW480.81 g/mol
LogP10.06
Rot. Bonds5

About ethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline

ethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline (PubChem CID 177358736) has the molecular formula C31H48N2S and a molecular weight of 480.81 g/mol. Its IUPAC name is ethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline.

Molecular Properties

Compound Nameethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline
PubChem CID177358736
Molecular FormulaC31H48N2S
Molecular Weight480.81 g/mol
Exact Mass480.35
IUPAC Nameethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline
SMILESC=C/C=C(\C)C(=C)CC.CC.CC.CCc1nsc2ccccc12.Cc1ccccc1N(C)C
InChIInChI=1S/C9H9NS.C9H13N.C9H14.2C2H6/c1-2-8-7-5-3-4-6-9(7)11-10-8;1-8-6-4-5-7-9(8)10(2)3;1-5-7-9(4)8(3)6-2;2*1-2/h3-6H,2H2,1H3;4-7H,1-3H3;5,7H,1,3,6H2,2,4H3;2*1-2H3/b;;9-7+;;
InChIKeyZBLRHLFEVXBYIX-MNIFYHRBSA-N
XLogP10.06
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.81
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline?
The IUPAC name of ethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline (CID 177358736) is ethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline.
What is the SMILES notation for ethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline?
The canonical SMILES for ethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline is C=C/C=C(\C)C(=C)CC.CC.CC.CCc1nsc2ccccc12.Cc1ccccc1N(C)C.
What is the InChIKey of ethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline?
The InChIKey is ZBLRHLFEVXBYIX-MNIFYHRBSA-N. The full InChI is InChI=1S/C9H9NS.C9H13N.C9H14.2C2H6/c1-2-8-7-5-3-4-6-9(7)11-10-8;1-8-6-4-5-7-9(8)10(2)3;1-5-7-9(4)8(3)6-2;2*1-2/h3-6H,2H2,1H3;4-7H,1-3H3;5,7H,1,3,6H2,2,4H3;2*1-2H3/b;;9-7+;;.
What are the key properties of ethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline?
ethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline has a molecular weight of 480.81 g/mol, XLogP of 10.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-1,2-benzothiazole;(3E)-4-methyl-5-methylidenehepta-1,3-diene;N,N,2-trimethylaniline is sourced from PubChem (CID 177358736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).