N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine

C19H30Cl2N7+ — CID 163804345

IUPACN-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N(CCCCNCl)CCCCNCl)cc1
InChIInChI=1S/C19H30Cl2N7/c1-26-15-16-27(2)19(26)25-24-17-7-9-18(10-8-17)28(13-5-3-11-22-20)14-6-4-12-23-21/h7-10,15-16,22-23H,3-6,11-14H2,1-2H3/q+1
InChIKeyNHSBSTOBSRSVLU-UHFFFAOYSA-N
MW427.40 g/mol
LogP4.12
Rot. Bonds13

About N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine

N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine (PubChem CID 163804345) has the molecular formula C19H30Cl2N7+ and a molecular weight of 427.40 g/mol. Its IUPAC name is N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
PubChem CID163804345
Molecular FormulaC19H30Cl2N7+
Molecular Weight427.40 g/mol
Exact Mass426.19
IUPAC NameN-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N(CCCCNCl)CCCCNCl)cc1
InChIInChI=1S/C19H30Cl2N7/c1-26-15-16-27(2)19(26)25-24-17-7-9-18(10-8-17)28(13-5-3-11-22-20)14-6-4-12-23-21/h7-10,15-16,22-23H,3-6,11-14H2,1-2H3/q+1
InChIKeyNHSBSTOBSRSVLU-UHFFFAOYSA-N
XLogP4.12
TPSA60.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine
CID 122549857
4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide
CID 140900688
3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
CID 59146689
3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile
CID 22957477
3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride
CID 162307904
chloromethane;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline
CID 143053640
N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
CID 130422812
(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene
CID 58785058
4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline
CID 59180987
chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene
CID 145155356
2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]ethyl-dimethylazanium
CID 143373718
bis(5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine);hexachloride
CID 140772057

Frequently Asked Questions

What is the IUPAC name of N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?
The IUPAC name of N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine (CID 163804345) is N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine.
What is the SMILES notation for N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?
The canonical SMILES for N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine is Cn1cc[n+](C)c1/N=N/c1ccc(N(CCCCNCl)CCCCNCl)cc1.
What is the InChIKey of N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?
The InChIKey is NHSBSTOBSRSVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30Cl2N7/c1-26-15-16-27(2)19(26)25-24-17-7-9-18(10-8-17)28(13-5-3-11-22-20)14-6-4-12-23-21/h7-10,15-16,22-23H,3-6,11-14H2,1-2H3/q+1.
What are the key properties of N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?
N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine has a molecular weight of 427.40 g/mol, XLogP of 4.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine is sourced from PubChem (CID 163804345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).