[(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium

C27H34N4S+2 — CID 143546610

IUPAC[(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium
SMILESC=C/C=C(\C=C/[NH2+]C)/C=C/c1ccc(N(C)CCSc2n(C)cc[n+]2C)c2ccccc12
InChIInChI=1S/C27H33N4S/c1-6-9-22(16-17-28-2)12-13-23-14-15-26(25-11-8-7-10-24(23)25)29(3)20-21-32-27-30(4)18-19-31(27)5/h6-19,28H,1,20-21H2,2-5H3/q+1/p+1/b13-12+,17-16-,22-9-
InChIKeyRZWYIKHRDLHOAP-YTVUPGKNSA-O
MW446.66 g/mol
LogP4.06
Rot. Bonds10

About [(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium

[(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium (PubChem CID 143546610) has the molecular formula C27H34N4S+2 and a molecular weight of 446.66 g/mol. Its IUPAC name is [(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium.

Molecular Properties

Compound Name[(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium
PubChem CID143546610
Molecular FormulaC27H34N4S+2
Molecular Weight446.66 g/mol
Exact Mass446.25
IUPAC Name[(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium
SMILESC=C/C=C(\C=C/[NH2+]C)/C=C/c1ccc(N(C)CCSc2n(C)cc[n+]2C)c2ccccc12
InChIInChI=1S/C27H33N4S/c1-6-9-22(16-17-28-2)12-13-23-14-15-26(25-11-8-7-10-24(23)25)29(3)20-21-32-27-30(4)18-19-31(27)5/h6-19,28H,1,20-21H2,2-5H3/q+1/p+1/b13-12+,17-16-,22-9-
InChIKeyRZWYIKHRDLHOAP-YTVUPGKNSA-O
XLogP4.06
TPSA28.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium?
The IUPAC name of [(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium (CID 143546610) is [(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium.
What is the SMILES notation for [(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium?
The canonical SMILES for [(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium is C=C/C=C(\C=C/[NH2+]C)/C=C/c1ccc(N(C)CCSc2n(C)cc[n+]2C)c2ccccc12.
What is the InChIKey of [(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium?
The InChIKey is RZWYIKHRDLHOAP-YTVUPGKNSA-O. The full InChI is InChI=1S/C27H33N4S/c1-6-9-22(16-17-28-2)12-13-23-14-15-26(25-11-8-7-10-24(23)25)29(3)20-21-32-27-30(4)18-19-31(27)5/h6-19,28H,1,20-21H2,2-5H3/q+1/p+1/b13-12+,17-16-,22-9-.
What are the key properties of [(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium?
[(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium has a molecular weight of 446.66 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3Z)-3-[(E)-2-[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]naphthalen-1-yl]ethenyl]hexa-1,3,5-trienyl]-methylazanium is sourced from PubChem (CID 143546610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).