trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide

C24H29IN3O+ — CID 156593851

IUPACtrimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide
SMILESCN1/C(=C/c2cc[n+](CCC[N+](C)(C)C)c3ccccc23)Oc2ccccc21.[I-]
InChIInChI=1S/C24H29N3O.HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;1H/q+2;/p-1
InChIKeyAENOEFLKXRHCEE-UHFFFAOYSA-M
MW502.42 g/mol
LogP1.05
Rot. Bonds5

About trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide

trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide (PubChem CID 156593851) has the molecular formula C24H29IN3O+ and a molecular weight of 502.42 g/mol. Its IUPAC name is trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide
PubChem CID156593851
Molecular FormulaC24H29IN3O+
Molecular Weight502.42 g/mol
Exact Mass502.13
IUPAC Nametrimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide
SMILESCN1/C(=C/c2cc[n+](CCC[N+](C)(C)C)c3ccccc23)Oc2ccccc21.[I-]
InChIInChI=1S/C24H29N3O.HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;1H/q+2;/p-1
InChIKeyAENOEFLKXRHCEE-UHFFFAOYSA-M
XLogP1.05
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide with MolForge

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Related Compounds

CID 775715
CID 775715
CID 6438136
CID 6438136
CID 70310
CID 70310
CID 125497
CID 125497
CID 196776
CID 196776
CID 2834440
CID 2834440
CID 3504099
CID 3504099
CID 9906183
CID 9906183
CID 11464427
CID 11464427
CID 44372368
CID 44372368
CID 44372369
CID 44372369
CID 56640861
CID 56640861

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide?
The IUPAC name of trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide (CID 156593851) is trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide.
What is the SMILES notation for trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide?
The canonical SMILES for trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide is CN1/C(=C/c2cc[n+](CCC[N+](C)(C)C)c3ccccc23)Oc2ccccc21.[I-].
What is the InChIKey of trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide?
The InChIKey is AENOEFLKXRHCEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29N3O.HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;1H/q+2;/p-1.
What are the key properties of trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide?
trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide has a molecular weight of 502.42 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide is sourced from PubChem (CID 156593851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).