methyl 2,7-diamino-7-iminoheptanoate

C8H17N3O2 — CID 58214559

IUPACmethyl 2,7-diamino-7-iminoheptanoate
SMILES[H]/N=C(\N)CCCCC(N)C(=O)OC
InChIInChI=1S/C8H17N3O2/c1-13-8(12)6(9)4-2-3-5-7(10)11/h6H,2-5,9H2,1H3,(H3,10,11)
InChIKeyQENVSUWKTYVGFU-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.02
Rot. Bonds6

About methyl 2,7-diamino-7-iminoheptanoate

methyl 2,7-diamino-7-iminoheptanoate (PubChem CID 58214559) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 2,7-diamino-7-iminoheptanoate.

Molecular Properties

Compound Namemethyl 2,7-diamino-7-iminoheptanoate
PubChem CID58214559
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Namemethyl 2,7-diamino-7-iminoheptanoate
SMILES[H]/N=C(\N)CCCCC(N)C(=O)OC
InChIInChI=1S/C8H17N3O2/c1-13-8(12)6(9)4-2-3-5-7(10)11/h6H,2-5,9H2,1H3,(H3,10,11)
InChIKeyQENVSUWKTYVGFU-UHFFFAOYSA-N
XLogP-0.02
TPSA102.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,7-diamino-7-iminoheptanoate?
The IUPAC name of methyl 2,7-diamino-7-iminoheptanoate (CID 58214559) is methyl 2,7-diamino-7-iminoheptanoate.
What is the SMILES notation for methyl 2,7-diamino-7-iminoheptanoate?
The canonical SMILES for methyl 2,7-diamino-7-iminoheptanoate is [H]/N=C(\N)CCCCC(N)C(=O)OC.
What is the InChIKey of methyl 2,7-diamino-7-iminoheptanoate?
The InChIKey is QENVSUWKTYVGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-13-8(12)6(9)4-2-3-5-7(10)11/h6H,2-5,9H2,1H3,(H3,10,11).
What are the key properties of methyl 2,7-diamino-7-iminoheptanoate?
methyl 2,7-diamino-7-iminoheptanoate has a molecular weight of 187.24 g/mol, XLogP of -0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,7-diamino-7-iminoheptanoate is sourced from PubChem (CID 58214559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).