(2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide

C12H22N4 — CID 126593784

IUPAC(2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide
SMILES[H]/N=C(N)/C(N)=C(CCCC(C)C=C)\N=C\C
InChIInChI=1S/C12H22N4/c1-4-9(3)7-6-8-10(16-5-2)11(13)12(14)15/h4-5,9H,1,6-8,13H2,2-3H3,(H3,14,15)/b11-10+,16-5+
InChIKeyIYWFWULIEPRUPB-QJDUYPNCSA-N
MW222.34 g/mol
LogP2.18
Rot. Bonds7

About (2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide

(2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide (PubChem CID 126593784) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is (2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide.

Molecular Properties

Compound Name(2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide
PubChem CID126593784
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name(2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide
SMILES[H]/N=C(N)/C(N)=C(CCCC(C)C=C)\N=C\C
InChIInChI=1S/C12H22N4/c1-4-9(3)7-6-8-10(16-5-2)11(13)12(14)15/h4-5,9H,1,6-8,13H2,2-3H3,(H3,14,15)/b11-10+,16-5+
InChIKeyIYWFWULIEPRUPB-QJDUYPNCSA-N
XLogP2.18
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide?
The IUPAC name of (2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide (CID 126593784) is (2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide.
What is the SMILES notation for (2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide?
The canonical SMILES for (2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide is [H]/N=C(N)/C(N)=C(CCCC(C)C=C)\N=C\C.
What is the InChIKey of (2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide?
The InChIKey is IYWFWULIEPRUPB-QJDUYPNCSA-N. The full InChI is InChI=1S/C12H22N4/c1-4-9(3)7-6-8-10(16-5-2)11(13)12(14)15/h4-5,9H,1,6-8,13H2,2-3H3,(H3,14,15)/b11-10+,16-5+.
What are the key properties of (2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide?
(2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide has a molecular weight of 222.34 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-amino-3-(ethylideneamino)-7-methylnona-2,8-dienimidamide is sourced from PubChem (CID 126593784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).