N'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane

C13H24Cl2N2 — CID 142129031

IUPACN'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane
SMILESC=C(Cl)/C(Cl)=C\C(=C)N(C)CCN(C)C.CC
InChIInChI=1S/C11H18Cl2N2.C2H6/c1-9(8-11(13)10(2)12)15(5)7-6-14(3)4;1-2/h8H,1-2,6-7H2,3-5H3;1-2H3/b11-8+;
InChIKeyZWWQWTZKCPGRFC-YGCVIUNWSA-N
MW279.25 g/mol
LogP3.89
Rot. Bonds6

About N'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane

N'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane (PubChem CID 142129031) has the molecular formula C13H24Cl2N2 and a molecular weight of 279.25 g/mol. Its IUPAC name is N'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane.

Molecular Properties

Compound NameN'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane
PubChem CID142129031
Molecular FormulaC13H24Cl2N2
Molecular Weight279.25 g/mol
Exact Mass278.13
IUPAC NameN'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane
SMILESC=C(Cl)/C(Cl)=C\C(=C)N(C)CCN(C)C.CC
InChIInChI=1S/C11H18Cl2N2.C2H6/c1-9(8-11(13)10(2)12)15(5)7-6-14(3)4;1-2/h8H,1-2,6-7H2,3-5H3;1-2H3/b11-8+;
InChIKeyZWWQWTZKCPGRFC-YGCVIUNWSA-N
XLogP3.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane?
The IUPAC name of N'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane (CID 142129031) is N'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane.
What is the SMILES notation for N'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane?
The canonical SMILES for N'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane is C=C(Cl)/C(Cl)=C\C(=C)N(C)CCN(C)C.CC.
What is the InChIKey of N'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane?
The InChIKey is ZWWQWTZKCPGRFC-YGCVIUNWSA-N. The full InChI is InChI=1S/C11H18Cl2N2.C2H6/c1-9(8-11(13)10(2)12)15(5)7-6-14(3)4;1-2/h8H,1-2,6-7H2,3-5H3;1-2H3/b11-8+;.
What are the key properties of N'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane?
N'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane has a molecular weight of 279.25 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane is sourced from PubChem (CID 142129031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).