3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride

C8H15ClN6O4 — CID 87498740

IUPAC3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)C(C/N=N/CC(C(=O)O)/C(N)=N/[H])C(=O)O
InChIInChI=1S/C8H14N6O4.ClH/c9-5(10)3(7(15)16)1-13-14-2-4(6(11)12)8(17)18;/h3-4H,1-2H2,(H3,9,10)(H3,11,12)(H,15,16)(H,17,18);1H/b14-13+;
InChIKeyMCXXEPTXBAJNRX-IERUDJENSA-N
MW294.70 g/mol
LogP-0.87
Rot. Bonds8

About 3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride

3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride (PubChem CID 87498740) has the molecular formula C8H15ClN6O4 and a molecular weight of 294.70 g/mol. Its IUPAC name is 3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride
PubChem CID87498740
Molecular FormulaC8H15ClN6O4
Molecular Weight294.70 g/mol
Exact Mass294.08
IUPAC Name3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)C(C/N=N/CC(C(=O)O)/C(N)=N/[H])C(=O)O
InChIInChI=1S/C8H14N6O4.ClH/c9-5(10)3(7(15)16)1-13-14-2-4(6(11)12)8(17)18;/h3-4H,1-2H2,(H3,9,10)(H3,11,12)(H,15,16)(H,17,18);1H/b14-13+;
InChIKeyMCXXEPTXBAJNRX-IERUDJENSA-N
XLogP-0.87
TPSA199.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.70
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride?
The IUPAC name of 3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride (CID 87498740) is 3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride.
What is the SMILES notation for 3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride?
The canonical SMILES for 3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride is Cl.[H]/N=C(\N)C(C/N=N/CC(C(=O)O)/C(N)=N/[H])C(=O)O.
What is the InChIKey of 3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride?
The InChIKey is MCXXEPTXBAJNRX-IERUDJENSA-N. The full InChI is InChI=1S/C8H14N6O4.ClH/c9-5(10)3(7(15)16)1-13-14-2-4(6(11)12)8(17)18;/h3-4H,1-2H2,(H3,9,10)(H3,11,12)(H,15,16)(H,17,18);1H/b14-13+;.
What are the key properties of 3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride?
3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride has a molecular weight of 294.70 g/mol, XLogP of -0.87, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride is sourced from PubChem (CID 87498740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).