[1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium

C31H42Cl2N7O2+ — CID 143971000

IUPAC[1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium
SMILESCCCCC[C@H](c1ccc(C(=O)NCC([NH3+])/N=N\N)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CC(C)CC(C)C2
InChIInChI=1S/C31H41Cl2N7O2/c1-4-5-6-7-26(21-8-10-22(11-9-21)29(41)36-18-27(34)38-39-35)40-30(42)28(23-13-24(32)15-25(33)14-23)37-31(40)16-19(2)12-20(3)17-31/h8-11,13-15,19-20,26-27H,4-7,12,16-18,34H2,1-3H3,(H2,35,38)(H,36,41)/p+1/t19?,20?,26-,27?,31?/m1/s1
InChIKeyUMUCAPBNJFCFHE-AUIGHEEVSA-O
MW615.63 g/mol
LogP5.72
Rot. Bonds11

About [1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium

[1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium (PubChem CID 143971000) has the molecular formula C31H42Cl2N7O2+ and a molecular weight of 615.63 g/mol. Its IUPAC name is [1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium.

Molecular Properties

Compound Name[1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium
PubChem CID143971000
Molecular FormulaC31H42Cl2N7O2+
Molecular Weight615.63 g/mol
Exact Mass614.28
IUPAC Name[1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium
SMILESCCCCC[C@H](c1ccc(C(=O)NCC([NH3+])/N=N\N)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CC(C)CC(C)C2
InChIInChI=1S/C31H41Cl2N7O2/c1-4-5-6-7-26(21-8-10-22(11-9-21)29(41)36-18-27(34)38-39-35)40-30(42)28(23-13-24(32)15-25(33)14-23)37-31(40)16-19(2)12-20(3)17-31/h8-11,13-15,19-20,26-27H,4-7,12,16-18,34H2,1-3H3,(H2,35,38)(H,36,41)/p+1/t19?,20?,26-,27?,31?/m1/s1
InChIKeyUMUCAPBNJFCFHE-AUIGHEEVSA-O
XLogP5.72
TPSA140.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.63
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium?
The IUPAC name of [1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium (CID 143971000) is [1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium.
What is the SMILES notation for [1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium?
The canonical SMILES for [1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium is CCCCC[C@H](c1ccc(C(=O)NCC([NH3+])/N=N\N)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CC(C)CC(C)C2.
What is the InChIKey of [1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium?
The InChIKey is UMUCAPBNJFCFHE-AUIGHEEVSA-O. The full InChI is InChI=1S/C31H41Cl2N7O2/c1-4-5-6-7-26(21-8-10-22(11-9-21)29(41)36-18-27(34)38-39-35)40-30(42)28(23-13-24(32)15-25(33)14-23)37-31(40)16-19(2)12-20(3)17-31/h8-11,13-15,19-20,26-27H,4-7,12,16-18,34H2,1-3H3,(H2,35,38)(H,36,41)/p+1/t19?,20?,26-,27?,31?/m1/s1.
What are the key properties of [1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium?
[1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium has a molecular weight of 615.63 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-aminodiazenyl]-2-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]ethyl]azanium is sourced from PubChem (CID 143971000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).