(1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane

C13H20Cl2N2 — CID 143002593

IUPAC(1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane
SMILESC=C/C=C\C(=C/C)C(/C=C(\N)Cl)=C(\N)Cl.CC
InChIInChI=1S/C11H14Cl2N2.C2H6/c1-3-5-6-8(4-2)9(11(13)15)7-10(12)14;1-2/h3-7H,1,14-15H2,2H3;1-2H3/b6-5-,8-4+,10-7-,11-9+;
InChIKeyNYPRDMALCMGGTA-JVQNVLKLSA-N
MW275.22 g/mol
LogP4.15
Rot. Bonds4

About (1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane

(1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane (PubChem CID 143002593) has the molecular formula C13H20Cl2N2 and a molecular weight of 275.22 g/mol. Its IUPAC name is (1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane.

Molecular Properties

Compound Name(1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane
PubChem CID143002593
Molecular FormulaC13H20Cl2N2
Molecular Weight275.22 g/mol
Exact Mass274.10
IUPAC Name(1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane
SMILESC=C/C=C\C(=C/C)C(/C=C(\N)Cl)=C(\N)Cl.CC
InChIInChI=1S/C11H14Cl2N2.C2H6/c1-3-5-6-8(4-2)9(11(13)15)7-10(12)14;1-2/h3-7H,1,14-15H2,2H3;1-2H3/b6-5-,8-4+,10-7-,11-9+;
InChIKeyNYPRDMALCMGGTA-JVQNVLKLSA-N
XLogP4.15
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane?
The IUPAC name of (1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane (CID 143002593) is (1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane.
What is the SMILES notation for (1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane?
The canonical SMILES for (1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane is C=C/C=C\C(=C/C)C(/C=C(\N)Cl)=C(\N)Cl.CC.
What is the InChIKey of (1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane?
The InChIKey is NYPRDMALCMGGTA-JVQNVLKLSA-N. The full InChI is InChI=1S/C11H14Cl2N2.C2H6/c1-3-5-6-8(4-2)9(11(13)15)7-10(12)14;1-2/h3-7H,1,14-15H2,2H3;1-2H3/b6-5-,8-4+,10-7-,11-9+;.
What are the key properties of (1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane?
(1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane has a molecular weight of 275.22 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1,4-dichloro-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]buta-1,3-diene-1,4-diamine;ethane is sourced from PubChem (CID 143002593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).