[4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium

C13H18ClN4O2+ — CID 143236957

IUPAC[4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium
SMILES[H]/N=N/CCCOc1ccc(C(=[NH2+])CCC(N)=O)cc1Cl
InChIInChI=1S/C13H17ClN4O2/c14-10-8-9(11(15)3-5-13(16)19)2-4-12(10)20-7-1-6-18-17/h2,4,8,15,17H,1,3,5-7H2,(H2,16,19)/p+1/b15-11?,18-17+
InChIKeyVDVULBJEAVRJRL-VRCGZAIDSA-O
MW297.77 g/mol
LogP0.95
Rot. Bonds9

About [4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium

[4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium (PubChem CID 143236957) has the molecular formula C13H18ClN4O2+ and a molecular weight of 297.77 g/mol. Its IUPAC name is [4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium.

Molecular Properties

Compound Name[4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium
PubChem CID143236957
Molecular FormulaC13H18ClN4O2+
Molecular Weight297.77 g/mol
Exact Mass297.11
IUPAC Name[4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium
SMILES[H]/N=N/CCCOc1ccc(C(=[NH2+])CCC(N)=O)cc1Cl
InChIInChI=1S/C13H17ClN4O2/c14-10-8-9(11(15)3-5-13(16)19)2-4-12(10)20-7-1-6-18-17/h2,4,8,15,17H,1,3,5-7H2,(H2,16,19)/p+1/b15-11?,18-17+
InChIKeyVDVULBJEAVRJRL-VRCGZAIDSA-O
XLogP0.95
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium?
The IUPAC name of [4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium (CID 143236957) is [4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium.
What is the SMILES notation for [4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium?
The canonical SMILES for [4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium is [H]/N=N/CCCOc1ccc(C(=[NH2+])CCC(N)=O)cc1Cl.
What is the InChIKey of [4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium?
The InChIKey is VDVULBJEAVRJRL-VRCGZAIDSA-O. The full InChI is InChI=1S/C13H17ClN4O2/c14-10-8-9(11(15)3-5-13(16)19)2-4-12(10)20-7-1-6-18-17/h2,4,8,15,17H,1,3,5-7H2,(H2,16,19)/p+1/b15-11?,18-17+.
What are the key properties of [4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium?
[4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium has a molecular weight of 297.77 g/mol, XLogP of 0.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium is sourced from PubChem (CID 143236957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).