[1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium

C12H22N3+ — CID 91803937

IUPAC[1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium
SMILESC#[N+]C(N)C(C=C)CCCCC(C)N=C
InChIInChI=1S/C12H22N3/c1-5-11(12(13)15-4)9-7-6-8-10(2)14-3/h4-5,10-12H,1,3,6-9,13H2,2H3/q+1
InChIKeyPYOVAAHQGZXBLK-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.69
Rot. Bonds8

About [1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium

[1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium (PubChem CID 91803937) has the molecular formula C12H22N3+ and a molecular weight of 208.33 g/mol. Its IUPAC name is [1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium.

Molecular Properties

Compound Name[1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium
PubChem CID91803937
Molecular FormulaC12H22N3+
Molecular Weight208.33 g/mol
Exact Mass208.18
IUPAC Name[1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium
SMILESC#[N+]C(N)C(C=C)CCCCC(C)N=C
InChIInChI=1S/C12H22N3/c1-5-11(12(13)15-4)9-7-6-8-10(2)14-3/h4-5,10-12H,1,3,6-9,13H2,2H3/q+1
InChIKeyPYOVAAHQGZXBLK-UHFFFAOYSA-N
XLogP2.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-Nonen-4-amine, 2-methyl-
CID 11829678
3-Methyl-7-methylidene-8-(methylideneamino)nonan-2-amine
CID 91097034
2-(Methylideneamino)-2-(3-prop-2-enylcyclohexyl)ethanamine
CID 163971122
(3R,4R)-3-methylundec-1-en-4-amine
CID 10821328
2-Methyldec-9-en-5-amine
CID 64298506
8-Methylnon-1-en-5-amine
CID 64298507
2-Methylnon-8-en-3-amine
CID 64502987
2-Methyldec-9-en-3-amine
CID 64504164
2-Methylundec-10-en-4-amine
CID 107008827
2-Methyldodec-11-en-5-amine
CID 107008946
2-Methyldodec-11-en-3-amine
CID 107010454
8-Methylnon-1-en-4-amine
CID 116660440

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium?
The IUPAC name of [1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium (CID 91803937) is [1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium.
What is the SMILES notation for [1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium?
The canonical SMILES for [1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium is C#[N+]C(N)C(C=C)CCCCC(C)N=C.
What is the InChIKey of [1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium?
The InChIKey is PYOVAAHQGZXBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3/c1-5-11(12(13)15-4)9-7-6-8-10(2)14-3/h4-5,10-12H,1,3,6-9,13H2,2H3/q+1.
What are the key properties of [1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium?
[1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium has a molecular weight of 208.33 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-ethenyl-7-(methylideneamino)octyl]-methylidyneazanium is sourced from PubChem (CID 91803937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).