ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide

C10H22IN3O2 — CID 110930117

IUPACethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN=C(N)N.I
InChIInChI=1S/C10H21N3O2.HI/c1-2-15-9(14)7-5-3-4-6-8-13-10(11)12;/h2-8H2,1H3,(H4,11,12,13);1H
InChIKeyROYZMKJRVHQQEB-UHFFFAOYSA-N
MW343.21 g/mol
LogP1.39
Rot. Bonds8

About ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide

ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide (PubChem CID 110930117) has the molecular formula C10H22IN3O2 and a molecular weight of 343.21 g/mol. Its IUPAC name is ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
PubChem CID110930117
Molecular FormulaC10H22IN3O2
Molecular Weight343.21 g/mol
Exact Mass343.08
IUPAC Nameethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN=C(N)N.I
InChIInChI=1S/C10H21N3O2.HI/c1-2-15-9(14)7-5-3-4-6-8-13-10(11)12;/h2-8H2,1H3,(H4,11,12,13);1H
InChIKeyROYZMKJRVHQQEB-UHFFFAOYSA-N
XLogP1.39
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
CID 111072909
diethyl icosanedioate
CID 5058538
ethyl 6-nitrosohexanoate
CID 123851360
diethyl hexanedioate
CID 160747628
ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111072905
ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate
CID 83034898
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl undecanoate
CID 12327
ethyl tetradecanoate
CID 89052756
6-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl hexanedioate
CID 155066194
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide?
The IUPAC name of ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide (CID 110930117) is ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide is CCOC(=O)CCCCCCN=C(N)N.I.
What is the InChIKey of ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide?
The InChIKey is ROYZMKJRVHQQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2.HI/c1-2-15-9(14)7-5-3-4-6-8-13-10(11)12;/h2-8H2,1H3,(H4,11,12,13);1H.
What are the key properties of ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide?
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide has a molecular weight of 343.21 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide is sourced from PubChem (CID 110930117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).