trimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide

C22H29I2N3O — CID 10167704

IUPACtrimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide
SMILESCN1/C(=C/C=C/c2cc[n+](CCC[N+](C)(C)C)cc2)Oc2ccccc21.[I-].[I-]
InChIInChI=1S/C22H29N3O.2HI/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4;;/h5-7,9-14,16-17H,8,15,18H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyCZQJZBNARVNSLQ-UHFFFAOYSA-L
MW605.30 g/mol
LogP-2.54
Rot. Bonds6

About trimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide

trimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide (PubChem CID 10167704) has the molecular formula C22H29I2N3O and a molecular weight of 605.30 g/mol. Its IUPAC name is trimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide
PubChem CID10167704
Molecular FormulaC22H29I2N3O
Molecular Weight605.30 g/mol
Exact Mass605.04
IUPAC Nametrimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide
SMILESCN1/C(=C/C=C/c2cc[n+](CCC[N+](C)(C)C)cc2)Oc2ccccc21.[I-].[I-]
InChIInChI=1S/C22H29N3O.2HI/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4;;/h5-7,9-14,16-17H,8,15,18H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyCZQJZBNARVNSLQ-UHFFFAOYSA-L
XLogP-2.54
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.30
LogP ≤ 5-2.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide?
The IUPAC name of trimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide (CID 10167704) is trimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide.
What is the SMILES notation for trimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide?
The canonical SMILES for trimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide is CN1/C(=C/C=C/c2cc[n+](CCC[N+](C)(C)C)cc2)Oc2ccccc21.[I-].[I-].
What is the InChIKey of trimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide?
The InChIKey is CZQJZBNARVNSLQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H29N3O.2HI/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4;;/h5-7,9-14,16-17H,8,15,18H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide?
trimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide has a molecular weight of 605.30 g/mol, XLogP of -2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium diiodide is sourced from PubChem (CID 10167704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).