N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride

C13H22ClN3 — CID 126598650

IUPACN-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride
SMILES[H]/N=C(C)/C(N)=C(CC(C)C(C)C=C)\N=C(/C)Cl
InChIInChI=1S/C13H22ClN3/c1-6-8(2)9(3)7-12(17-11(5)14)13(16)10(4)15/h6,8-9,15H,1,7,16H2,2-5H3/b13-12+,15-10+,17-11+
InChIKeyQEKQLQHALIRKAK-OCKJXOKZSA-N
MW255.79 g/mol
LogP3.70
Rot. Bonds6

About N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride

N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride (PubChem CID 126598650) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride.

Molecular Properties

Compound NameN-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride
PubChem CID126598650
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC NameN-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride
SMILES[H]/N=C(C)/C(N)=C(CC(C)C(C)C=C)\N=C(/C)Cl
InChIInChI=1S/C13H22ClN3/c1-6-8(2)9(3)7-12(17-11(5)14)13(16)10(4)15/h6,8-9,15H,1,7,16H2,2-5H3/b13-12+,15-10+,17-11+
InChIKeyQEKQLQHALIRKAK-OCKJXOKZSA-N
XLogP3.70
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride?
The IUPAC name of N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride (CID 126598650) is N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride.
What is the SMILES notation for N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride?
The canonical SMILES for N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride is [H]/N=C(C)/C(N)=C(CC(C)C(C)C=C)\N=C(/C)Cl.
What is the InChIKey of N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride?
The InChIKey is QEKQLQHALIRKAK-OCKJXOKZSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-6-8(2)9(3)7-12(17-11(5)14)13(16)10(4)15/h6,8-9,15H,1,7,16H2,2-5H3/b13-12+,15-10+,17-11+.
What are the key properties of N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride?
N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride has a molecular weight of 255.79 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride is sourced from PubChem (CID 126598650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).