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

C21H30N4 — CID 89085421

About N-[(5Z,6E)-3-[(2Z,4E)-2-amino-6-methylhepta-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-amino-6-methylhepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine (PubChem CID 89085421) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is N-[(5Z,6E)-3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine.

Molecular Properties

• Compound Name: N-[(5Z,6E)-3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine
• PubChem CID: 89085421
• Molecular Formula: C21H30N4
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.25
• IUPAC Name: N-[(5Z,6E)-3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine
• SMILES: C=C/C=c1/cc(C(/C=C(/C)N)=C/C(C)C)cc(NC2CNC2)/c1=C/N
• InChI: InChI=1S/C21H30N4/c1-5-6-16-9-18(17(7-14(2)3)8-15(4)23)10-21(20(16)11-22)25-19-12-24-13-19/h5-11,14,19,24-25H,1,12-13,22-23H2,2-4H3/b15-8-,16-6-,17-7+,20-11+
• InChIKey: RYWFYFWUYMLLPN-OGWURMDZSA-N
• XLogP: 1.64
• TPSA: 76.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.50
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5Z,6E)-3-[(2Z,4E)-2-amino-6-methylhepta-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-amino-6-methylhepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine (CID 89085421) is N-[(5Z,6E)-3-[(2Z,4E)-2-amino-6-methylhepta-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-amino-6-methylhepta-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-amino-6-methylhepta-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/C(C)C)cc(NC2CNC2)/c1=C/N.

What is the InChIKey of N-[(5Z,6E)-3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine?

The InChIKey is RYWFYFWUYMLLPN-OGWURMDZSA-N. The full InChI is InChI=1S/C21H30N4/c1-5-6-16-9-18(17(7-14(2)3)8-15(4)23)10-21(20(16)11-22)25-19-12-24-13-19/h5-11,14,19,24-25H,1,12-13,22-23H2,2-4H3/b15-8-,16-6-,17-7+,20-11+.

What are the key properties of N-[(5Z,6E)-3-[(2Z,4E)-2-amino-6-methylhepta-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-amino-6-methylhepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine has a molecular weight of 338.50 g/mol, XLogP of 1.64, 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-amino-6-methylhepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine is sourced from PubChem (CID 89085421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).