N-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine

C20H28N4 — CID 89085434

IUPACN-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine
SMILESC=C/C=c1/cc(C(/C=C(/C)N)=C/CC)cc(NC2CNC2)/c1=C/N
InChIInChI=1S/C20H28N4/c1-4-6-15(8-14(3)22)17-9-16(7-5-2)19(11-21)20(10-17)24-18-12-23-13-18/h5-11,18,23-24H,2,4,12-13,21-22H2,1,3H3/b14-8-,15-6+,16-7-,19-11+
InChIKeyXNMJQFVQVLCKMZ-GLXFGQTASA-N
MW324.47 g/mol
LogP1.39
Rot. Bonds6

About N-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine

N-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine (PubChem CID 89085434) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is N-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine.

Molecular Properties

Compound NameN-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine
PubChem CID89085434
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC NameN-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine
SMILESC=C/C=c1/cc(C(/C=C(/C)N)=C/CC)cc(NC2CNC2)/c1=C/N
InChIInChI=1S/C20H28N4/c1-4-6-15(8-14(3)22)17-9-16(7-5-2)19(11-21)20(10-17)24-18-12-23-13-18/h5-11,18,23-24H,2,4,12-13,21-22H2,1,3H3/b14-8-,15-6+,16-7-,19-11+
InChIKeyXNMJQFVQVLCKMZ-GLXFGQTASA-N
XLogP1.39
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.39
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 N-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine?
The IUPAC name of N-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine (CID 89085434) is N-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine.
What is the SMILES notation for N-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine?
The canonical SMILES for N-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine is C=C/C=c1/cc(C(/C=C(/C)N)=C/CC)cc(NC2CNC2)/c1=C/N.
What is the InChIKey of N-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine?
The InChIKey is XNMJQFVQVLCKMZ-GLXFGQTASA-N. The full InChI is InChI=1S/C20H28N4/c1-4-6-15(8-14(3)22)17-9-16(7-5-2)19(11-21)20(10-17)24-18-12-23-13-18/h5-11,18,23-24H,2,4,12-13,21-22H2,1,3H3/b14-8-,15-6+,16-7-,19-11+.
What are the key properties of N-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine?
N-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine has a molecular weight of 324.47 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z,6E)-3-[(2Z,4E)-2-aminohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine is sourced from PubChem (CID 89085434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).