2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide

C10H18BrN5O2 — CID 167663958

IUPAC2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide
SMILESC[n+]1ccn(CCC(=O)OCCN=C(N)N)c1.[Br-]
InChIInChI=1S/C10H18N5O2.BrH/c1-14-5-6-15(8-14)4-2-9(16)17-7-3-13-10(11)12;/h5-6,8H,2-4,7H2,1H3,(H4,11,12,13);1H/q+1;/p-1
InChIKeyXXKCAEWPVMLNDL-UHFFFAOYSA-M
MW320.19 g/mol
LogP-4.48
Rot. Bonds6

About 2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide

2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide (PubChem CID 167663958) has the molecular formula C10H18BrN5O2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide.

Molecular Properties

Compound Name2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide
PubChem CID167663958
Molecular FormulaC10H18BrN5O2
Molecular Weight320.19 g/mol
Exact Mass319.06
IUPAC Name2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide
SMILESC[n+]1ccn(CCC(=O)OCCN=C(N)N)c1.[Br-]
InChIInChI=1S/C10H18N5O2.BrH/c1-14-5-6-15(8-14)4-2-9(16)17-7-3-13-10(11)12;/h5-6,8H,2-4,7H2,1H3,(H4,11,12,13);1H/q+1;/p-1
InChIKeyXXKCAEWPVMLNDL-UHFFFAOYSA-M
XLogP-4.48
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 5-4.48
H-Bond Donors ≤ 52
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide?
The IUPAC name of 2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide (CID 167663958) is 2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide.
What is the SMILES notation for 2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide?
The canonical SMILES for 2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide is C[n+]1ccn(CCC(=O)OCCN=C(N)N)c1.[Br-].
What is the InChIKey of 2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide?
The InChIKey is XXKCAEWPVMLNDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18N5O2.BrH/c1-14-5-6-15(8-14)4-2-9(16)17-7-3-13-10(11)12;/h5-6,8H,2-4,7H2,1H3,(H4,11,12,13);1H/q+1;/p-1.
What are the key properties of 2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide?
2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide has a molecular weight of 320.19 g/mol, XLogP of -4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide is sourced from PubChem (CID 167663958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).