(2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole

C29H37N2O2+ — CID 88911310

IUPAC(2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
SMILESCCCCC(C)N1/C(=C/C=C/c2oc3ccccc3[n+]2C(C)CCCC)Oc2ccccc21
InChIInChI=1S/C29H37N2O2/c1-5-7-14-22(3)30-24-16-9-11-18-26(24)32-28(30)20-13-21-29-31(23(4)15-8-6-2)25-17-10-12-19-27(25)33-29/h9-13,16-23H,5-8,14-15H2,1-4H3/q+1
InChIKeyKHSWNPWEDRZGNN-UHFFFAOYSA-N
MW445.63 g/mol
LogP7.80
Rot. Bonds10

About (2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole

(2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole (PubChem CID 88911310) has the molecular formula C29H37N2O2+ and a molecular weight of 445.63 g/mol. Its IUPAC name is (2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole.

Molecular Properties

Compound Name(2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
PubChem CID88911310
Molecular FormulaC29H37N2O2+
Molecular Weight445.63 g/mol
Exact Mass445.28
IUPAC Name(2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
SMILESCCCCC(C)N1/C(=C/C=C/c2oc3ccccc3[n+]2C(C)CCCC)Oc2ccccc21
InChIInChI=1S/C29H37N2O2/c1-5-7-14-22(3)30-24-16-9-11-18-26(24)32-28(30)20-13-21-29-31(23(4)15-8-6-2)25-17-10-12-19-27(25)33-29/h9-13,16-23H,5-8,14-15H2,1-4H3/q+1
InChIKeyKHSWNPWEDRZGNN-UHFFFAOYSA-N
XLogP7.80
TPSA29.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole?
The IUPAC name of (2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole (CID 88911310) is (2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole.
What is the SMILES notation for (2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole?
The canonical SMILES for (2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole is CCCCC(C)N1/C(=C/C=C/c2oc3ccccc3[n+]2C(C)CCCC)Oc2ccccc21.
What is the InChIKey of (2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole?
The InChIKey is KHSWNPWEDRZGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N2O2/c1-5-7-14-22(3)30-24-16-9-11-18-26(24)32-28(30)20-13-21-29-31(23(4)15-8-6-2)25-17-10-12-19-27(25)33-29/h9-13,16-23H,5-8,14-15H2,1-4H3/q+1.
What are the key properties of (2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole?
(2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole has a molecular weight of 445.63 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-hexan-2-yl-2-[(E)-3-(3-hexan-2-yl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole is sourced from PubChem (CID 88911310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).