N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine

C21H35ClN7+ — CID 122549857

IUPACN'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N(CCCCCN)CCCCCNCl)cc1
InChIInChI=1S/C21H35ClN7/c1-27-17-18-28(2)21(27)26-25-19-9-11-20(12-10-19)29(15-7-3-5-13-23)16-8-4-6-14-24-22/h9-12,17-18,24H,3-8,13-16,23H2,1-2H3/q+1
InChIKeyHIYVBWRETZSSBE-UHFFFAOYSA-N
MW421.01 g/mol
LogP4.11
Rot. Bonds14

About N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine

N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine (PubChem CID 122549857) has the molecular formula C21H35ClN7+ and a molecular weight of 421.01 g/mol. Its IUPAC name is N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine
PubChem CID122549857
Molecular FormulaC21H35ClN7+
Molecular Weight421.01 g/mol
Exact Mass420.26
IUPAC NameN'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N(CCCCCN)CCCCCNCl)cc1
InChIInChI=1S/C21H35ClN7/c1-27-17-18-28(2)21(27)26-25-19-9-11-20(12-10-19)29(15-7-3-5-13-23)16-8-4-6-14-24-22/h9-12,17-18,24H,3-8,13-16,23H2,1-2H3/q+1
InChIKeyHIYVBWRETZSSBE-UHFFFAOYSA-N
XLogP4.11
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine?
The IUPAC name of N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine (CID 122549857) is N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine.
What is the SMILES notation for N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine?
The canonical SMILES for N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine is Cn1cc[n+](C)c1/N=N/c1ccc(N(CCCCCN)CCCCCNCl)cc1.
What is the InChIKey of N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine?
The InChIKey is HIYVBWRETZSSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClN7/c1-27-17-18-28(2)21(27)26-25-19-9-11-20(12-10-19)29(15-7-3-5-13-23)16-8-4-6-14-24-22/h9-12,17-18,24H,3-8,13-16,23H2,1-2H3/q+1.
What are the key properties of N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine?
N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine has a molecular weight of 421.01 g/mol, XLogP of 4.11, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine is sourced from PubChem (CID 122549857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).