[(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite

C18H31ClN4O2+2 — CID 171628726

IUPAC[(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite
SMILESC=Cn1cc[n+](CCCCCCCO/C=[N+](C=C)/C=C\N)c1.COCl
InChIInChI=1S/C17H28N4O.CH3ClO/c1-3-19-13-14-21(16-19)11-8-6-5-7-9-15-22-17-20(4-2)12-10-18;1-3-2/h3-4,10,12-14,16-17H,1-2,5-9,11,15,18H2;1H3/q+2;/b12-10-,20-17+;
InChIKeyHKYTWDOJIOXSRR-WNRGMFKHSA-N
MW370.93 g/mol
LogP3.24
Rot. Bonds12

About [(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite

[(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite (PubChem CID 171628726) has the molecular formula C18H31ClN4O2+2 and a molecular weight of 370.93 g/mol. Its IUPAC name is [(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite.

Molecular Properties

Compound Name[(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite
PubChem CID171628726
Molecular FormulaC18H31ClN4O2+2
Molecular Weight370.93 g/mol
Exact Mass370.21
IUPAC Name[(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite
SMILESC=Cn1cc[n+](CCCCCCCO/C=[N+](C=C)/C=C\N)c1.COCl
InChIInChI=1S/C17H28N4O.CH3ClO/c1-3-19-13-14-21(16-19)11-8-6-5-7-9-15-22-17-20(4-2)12-10-18;1-3-2/h3-4,10,12-14,16-17H,1-2,5-9,11,15,18H2;1H3/q+2;/b12-10-,20-17+;
InChIKeyHKYTWDOJIOXSRR-WNRGMFKHSA-N
XLogP3.24
TPSA56.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.93
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite?
The IUPAC name of [(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite (CID 171628726) is [(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite.
What is the SMILES notation for [(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite?
The canonical SMILES for [(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite is C=Cn1cc[n+](CCCCCCCO/C=[N+](C=C)/C=C\N)c1.COCl.
What is the InChIKey of [(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite?
The InChIKey is HKYTWDOJIOXSRR-WNRGMFKHSA-N. The full InChI is InChI=1S/C17H28N4O.CH3ClO/c1-3-19-13-14-21(16-19)11-8-6-5-7-9-15-22-17-20(4-2)12-10-18;1-3-2/h3-4,10,12-14,16-17H,1-2,5-9,11,15,18H2;1H3/q+2;/b12-10-,20-17+;.
What are the key properties of [(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite?
[(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite has a molecular weight of 370.93 g/mol, XLogP of 3.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-aminoethenyl]-ethenyl-[7-(3-ethenylimidazol-1-ium-1-yl)heptoxymethylidene]azanium;methyl hypochlorite is sourced from PubChem (CID 171628726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).