N,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene

C26H45NS — CID 145459401

IUPACN,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene
SMILESC.C=C(C)N(C)C.C=CCC(C)c1cc(-c2cccc(C)c2)cs1.CC.CC
InChIInChI=1S/C16H18S.C5H11N.2C2H6.CH4/c1-4-6-13(3)16-10-15(11-17-16)14-8-5-7-12(2)9-14;1-5(2)6(3)4;2*1-2;/h4-5,7-11,13H,1,6H2,2-3H3;1H2,2-4H3;2*1-2H3;1H4
InChIKeyXARANYZDMKQMKW-UHFFFAOYSA-N
MW403.72 g/mol
LogP9.17
Rot. Bonds5

About N,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene

N,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene (PubChem CID 145459401) has the molecular formula C26H45NS and a molecular weight of 403.72 g/mol. Its IUPAC name is N,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene.

Molecular Properties

Compound NameN,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene
PubChem CID145459401
Molecular FormulaC26H45NS
Molecular Weight403.72 g/mol
Exact Mass403.33
IUPAC NameN,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene
SMILESC.C=C(C)N(C)C.C=CCC(C)c1cc(-c2cccc(C)c2)cs1.CC.CC
InChIInChI=1S/C16H18S.C5H11N.2C2H6.CH4/c1-4-6-13(3)16-10-15(11-17-16)14-8-5-7-12(2)9-14;1-5(2)6(3)4;2*1-2;/h4-5,7-11,13H,1,6H2,2-3H3;1H2,2-4H3;2*1-2H3;1H4
InChIKeyXARANYZDMKQMKW-UHFFFAOYSA-N
XLogP9.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.72
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene?
The IUPAC name of N,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene (CID 145459401) is N,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene.
What is the SMILES notation for N,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene?
The canonical SMILES for N,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene is C.C=C(C)N(C)C.C=CCC(C)c1cc(-c2cccc(C)c2)cs1.CC.CC.
What is the InChIKey of N,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene?
The InChIKey is XARANYZDMKQMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S.C5H11N.2C2H6.CH4/c1-4-6-13(3)16-10-15(11-17-16)14-8-5-7-12(2)9-14;1-5(2)6(3)4;2*1-2;/h4-5,7-11,13H,1,6H2,2-3H3;1H2,2-4H3;2*1-2H3;1H4.
What are the key properties of N,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene?
N,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene has a molecular weight of 403.72 g/mol, XLogP of 9.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene is sourced from PubChem (CID 145459401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).