1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine

C20H28N4 — CID 89231415

IUPAC1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine
SMILESC=C/C=C(\C=C/N)c1cc(NCC(C)(C)N)c(=C/C=C)/c(=C\N)c1
InChIInChI=1S/C20H28N4/c1-5-7-15(9-10-21)16-11-17(13-22)18(8-6-2)19(12-16)24-14-20(3,4)23/h5-13,24H,1-2,14,21-23H2,3-4H3/b10-9-,15-7+,17-13-,18-8+
InChIKeyGALIUFHDIWNPCS-GFYYHWBWSA-N
MW324.47 g/mol
LogP1.54
Rot. Bonds7

About 1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine

1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine (PubChem CID 89231415) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine
PubChem CID89231415
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine
SMILESC=C/C=C(\C=C/N)c1cc(NCC(C)(C)N)c(=C/C=C)/c(=C\N)c1
InChIInChI=1S/C20H28N4/c1-5-7-15(9-10-21)16-11-17(13-22)18(8-6-2)19(12-16)24-14-20(3,4)23/h5-13,24H,1-2,14,21-23H2,3-4H3/b10-9-,15-7+,17-13-,18-8+
InChIKeyGALIUFHDIWNPCS-GFYYHWBWSA-N
XLogP1.54
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine (CID 89231415) is 1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine is C=C/C=C(\C=C/N)c1cc(NCC(C)(C)N)c(=C/C=C)/c(=C\N)c1.
What is the InChIKey of 1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine?
The InChIKey is GALIUFHDIWNPCS-GFYYHWBWSA-N. The full InChI is InChI=1S/C20H28N4/c1-5-7-15(9-10-21)16-11-17(13-22)18(8-6-2)19(12-16)24-14-20(3,4)23/h5-13,24H,1-2,14,21-23H2,3-4H3/b10-9-,15-7+,17-13-,18-8+.
What are the key properties of 1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine?
1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine has a molecular weight of 324.47 g/mol, XLogP of 1.54, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 89231415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).