(1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane

C26H32ClNS — CID 143039070

IUPAC(1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane
SMILESC=CC(=C(C)c1ccc(C)cc1)/C(C=C)=C(/c1cccc(Cl)c1)N(C)SC.CC
InChIInChI=1S/C24H26ClNS.C2H6/c1-7-22(18(4)19-14-12-17(3)13-15-19)23(8-2)24(26(5)27-6)20-10-9-11-21(25)16-20;1-2/h7-16H,1-2H2,3-6H3;1-2H3/b22-18+,24-23-;
InChIKeyDZMKVWWQFVWOKX-HPXGJSDBSA-N
MW426.07 g/mol
LogP8.44
Rot. Bonds7

About (1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane

(1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane (PubChem CID 143039070) has the molecular formula C26H32ClNS and a molecular weight of 426.07 g/mol. Its IUPAC name is (1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane.

Molecular Properties

Compound Name(1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane
PubChem CID143039070
Molecular FormulaC26H32ClNS
Molecular Weight426.07 g/mol
Exact Mass425.19
IUPAC Name(1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane
SMILESC=CC(=C(C)c1ccc(C)cc1)/C(C=C)=C(/c1cccc(Cl)c1)N(C)SC.CC
InChIInChI=1S/C24H26ClNS.C2H6/c1-7-22(18(4)19-14-12-17(3)13-15-19)23(8-2)24(26(5)27-6)20-10-9-11-21(25)16-20;1-2/h7-16H,1-2H2,3-6H3;1-2H3/b22-18+,24-23-;
InChIKeyDZMKVWWQFVWOKX-HPXGJSDBSA-N
XLogP8.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.07
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane?
The IUPAC name of (1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane (CID 143039070) is (1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane.
What is the SMILES notation for (1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane?
The canonical SMILES for (1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane is C=CC(=C(C)c1ccc(C)cc1)/C(C=C)=C(/c1cccc(Cl)c1)N(C)SC.CC.
What is the InChIKey of (1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane?
The InChIKey is DZMKVWWQFVWOKX-HPXGJSDBSA-N. The full InChI is InChI=1S/C24H26ClNS.C2H6/c1-7-22(18(4)19-14-12-17(3)13-15-19)23(8-2)24(26(5)27-6)20-10-9-11-21(25)16-20;1-2/h7-16H,1-2H2,3-6H3;1-2H3/b22-18+,24-23-;.
What are the key properties of (1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane?
(1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane has a molecular weight of 426.07 g/mol, XLogP of 8.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-(3-chlorophenyl)-2,3-bis(ethenyl)-N-methyl-4-(4-methylphenyl)-N-methylsulfanylpenta-1,3-dien-1-amine;ethane is sourced from PubChem (CID 143039070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).