(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide

C7H13N5 — CID 137282317

IUPAC(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide
SMILES[H]/N=C(N)/C=C\NC(/C=C\N)=C/N
InChIInChI=1S/C7H13N5/c8-3-1-6(5-9)12-4-2-7(10)11/h1-5,12H,8-9H2,(H3,10,11)/b3-1-,4-2-,6-5+
InChIKeyMNDCGXFKJKZUJG-ARJLTWGPSA-N
MW167.22 g/mol
LogP-0.70
Rot. Bonds4

About (Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide

(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide (PubChem CID 137282317) has the molecular formula C7H13N5 and a molecular weight of 167.22 g/mol. Its IUPAC name is (Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide
PubChem CID137282317
Molecular FormulaC7H13N5
Molecular Weight167.22 g/mol
Exact Mass167.12
IUPAC Name(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide
SMILES[H]/N=C(N)/C=C\NC(/C=C\N)=C/N
InChIInChI=1S/C7H13N5/c8-3-1-6(5-9)12-4-2-7(10)11/h1-5,12H,8-9H2,(H3,10,11)/b3-1-,4-2-,6-5+
InChIKeyMNDCGXFKJKZUJG-ARJLTWGPSA-N
XLogP-0.70
TPSA113.94 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.22
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide?
The IUPAC name of (Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide (CID 137282317) is (Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide.
What is the SMILES notation for (Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide?
The canonical SMILES for (Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide is [H]/N=C(N)/C=C\NC(/C=C\N)=C/N.
What is the InChIKey of (Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide?
The InChIKey is MNDCGXFKJKZUJG-ARJLTWGPSA-N. The full InChI is InChI=1S/C7H13N5/c8-3-1-6(5-9)12-4-2-7(10)11/h1-5,12H,8-9H2,(H3,10,11)/b3-1-,4-2-,6-5+.
What are the key properties of (Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide?
(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide has a molecular weight of 167.22 g/mol, XLogP of -0.70, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide is sourced from PubChem (CID 137282317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).