(E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine

C14H23N3 — CID 129059995

IUPAC(E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine
SMILESC=C/C=C\C(=C)C(=C)NC(NC)/C(=C\C)NC
InChIInChI=1S/C14H23N3/c1-7-9-10-11(3)12(4)17-14(16-6)13(8-2)15-5/h7-10,14-17H,1,3-4H2,2,5-6H3/b10-9-,13-8+
InChIKeyQJPJLEMGLNYYCX-ZSEITYQVSA-N
MW233.36 g/mol
LogP2.06
Rot. Bonds8

About (E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine

(E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine (PubChem CID 129059995) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is (E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine.

Molecular Properties

Compound Name(E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine
PubChem CID129059995
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name(E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine
SMILESC=C/C=C\C(=C)C(=C)NC(NC)/C(=C\C)NC
InChIInChI=1S/C14H23N3/c1-7-9-10-11(3)12(4)17-14(16-6)13(8-2)15-5/h7-10,14-17H,1,3-4H2,2,5-6H3/b10-9-,13-8+
InChIKeyQJPJLEMGLNYYCX-ZSEITYQVSA-N
XLogP2.06
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine?
The IUPAC name of (E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine (CID 129059995) is (E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine.
What is the SMILES notation for (E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine?
The canonical SMILES for (E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine is C=C/C=C\C(=C)C(=C)NC(NC)/C(=C\C)NC.
What is the InChIKey of (E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine?
The InChIKey is QJPJLEMGLNYYCX-ZSEITYQVSA-N. The full InChI is InChI=1S/C14H23N3/c1-7-9-10-11(3)12(4)17-14(16-6)13(8-2)15-5/h7-10,14-17H,1,3-4H2,2,5-6H3/b10-9-,13-8+.
What are the key properties of (E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine?
(E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine has a molecular weight of 233.36 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N,2-N-dimethyl-1-N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]but-2-ene-1,1,2-triamine is sourced from PubChem (CID 129059995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).