3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide

C45H58I4N6O2 — CID 53446813

IUPAC3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide
SMILESCN1C(=CC=Cc2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(C=CC=C4Oc5ccccc5N4C)cc3)cc2)Oc2ccccc21.[I-].[I-].[I-].[I-]
InChIInChI=1S/C45H58N6O2.4HI/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45;;;;/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3;4*1H/q+4;;;;/p-4
InChIKeyGYPIAQJSRPTNTI-UHFFFAOYSA-J
MW1222.61 g/mol
LogP-4.93
Rot. Bonds16

About 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide

3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide (PubChem CID 53446813) has the molecular formula C45H58I4N6O2 and a molecular weight of 1222.61 g/mol. Its IUPAC name is 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide.

Molecular Properties

Compound Name3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide
PubChem CID53446813
Molecular FormulaC45H58I4N6O2
Molecular Weight1222.61 g/mol
Exact Mass1222.08
IUPAC Name3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide
SMILESCN1C(=CC=Cc2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(C=CC=C4Oc5ccccc5N4C)cc3)cc2)Oc2ccccc21.[I-].[I-].[I-].[I-]
InChIInChI=1S/C45H58N6O2.4HI/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45;;;;/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3;4*1H/q+4;;;;/p-4
InChIKeyGYPIAQJSRPTNTI-UHFFFAOYSA-J
XLogP-4.93
TPSA32.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001222.61
LogP ≤ 5-4.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide?
The IUPAC name of 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide (CID 53446813) is 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide.
What is the SMILES notation for 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide?
The canonical SMILES for 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide is CN1C(=CC=Cc2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(C=CC=C4Oc5ccccc5N4C)cc3)cc2)Oc2ccccc21.[I-].[I-].[I-].[I-].
What is the InChIKey of 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide?
The InChIKey is GYPIAQJSRPTNTI-UHFFFAOYSA-J. The full InChI is InChI=1S/C45H58N6O2.4HI/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45;;;;/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3;4*1H/q+4;;;;/p-4.
What are the key properties of 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide?
3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide has a molecular weight of 1222.61 g/mol, XLogP of -4.93, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium tetraiodide is sourced from PubChem (CID 53446813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).